benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

C88H116N4O27 — CID 167537029

IUPACbenzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1N=C(C2CCC(C(=O)OCc3ccccc3)CC2)OC1C.COC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)[C@@H](C)O.COC(=O)c1nc(C2CCC(C(=O)OCc3ccccc3)CC2)oc1C.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)C1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H27NO6.C20H25NO5.C20H23NO5.C15H18O4.C8H12O4.C5H11NO3/c1-13(22)17(20(25)26-2)21-18(23)15-8-10-16(11-9-15)19(24)27-12-14-6-4-3-5-7-14;2*1-13-17(20(23)24-2)21-18(26-13)15-8-10-16(11-9-15)19(22)25-12-14-6-4-3-5-7-14;16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(7)4(6)5(8)9-2/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23);3-7,13,15-17H,8-12H2,1-2H3;3-7,15-16H,8-12H2,1-2H3;1-5,12-13H,6-10H2,(H,16,17);5-6H,1-4H2,(H,9,10)(H,11,12);3-4,7H,6H2,1-2H3/t13-,15?,16?,17+;;;;;3-,4+/m1....1/s1
InChIKeyARPGRMRKNNVJQH-XVRWAQGSSA-N
MW1661.90 g/mol
LogP10.71
Rot. Bonds25

About benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 167537029) has the molecular formula C88H116N4O27 and a molecular weight of 1661.90 g/mol. Its IUPAC name is benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID167537029
Molecular FormulaC88H116N4O27
Molecular Weight1661.90 g/mol
Exact Mass1660.78
IUPAC Namebenzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1N=C(C2CCC(C(=O)OCc3ccccc3)CC2)OC1C.COC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)[C@@H](C)O.COC(=O)c1nc(C2CCC(C(=O)OCc3ccccc3)CC2)oc1C.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)C1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H27NO6.C20H25NO5.C20H23NO5.C15H18O4.C8H12O4.C5H11NO3/c1-13(22)17(20(25)26-2)21-18(23)15-8-10-16(11-9-15)19(24)27-12-14-6-4-3-5-7-14;2*1-13-17(20(23)24-2)21-18(26-13)15-8-10-16(11-9-15)19(22)25-12-14-6-4-3-5-7-14;16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(7)4(6)5(8)9-2/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23);3-7,13,15-17H,8-12H2,1-2H3;3-7,15-16H,8-12H2,1-2H3;1-5,12-13H,6-10H2,(H,16,17);5-6H,1-4H2,(H,9,10)(H,11,12);3-4,7H,6H2,1-2H3/t13-,15?,16?,17+;;;;;3-,4+/m1....1/s1
InChIKeyARPGRMRKNNVJQH-XVRWAQGSSA-N
XLogP10.71
TPSA465.50 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.90
LogP ≤ 510.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (CID 167537029) is benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)C1N=C(C2CCC(C(=O)OCc3ccccc3)CC2)OC1C.COC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)[C@@H](C)O.COC(=O)c1nc(C2CCC(C(=O)OCc3ccccc3)CC2)oc1C.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)C1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is ARPGRMRKNNVJQH-XVRWAQGSSA-N. The full InChI is InChI=1S/C20H27NO6.C20H25NO5.C20H23NO5.C15H18O4.C8H12O4.C5H11NO3/c1-13(22)17(20(25)26-2)21-18(23)15-8-10-16(11-9-15)19(24)27-12-14-6-4-3-5-7-14;2*1-13-17(20(23)24-2)21-18(26-13)15-8-10-16(11-9-15)19(22)25-12-14-6-4-3-5-7-14;16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(7)4(6)5(8)9-2/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23);3-7,13,15-17H,8-12H2,1-2H3;3-7,15-16H,8-12H2,1-2H3;1-5,12-13H,6-10H2,(H,16,17);5-6H,1-4H2,(H,9,10)(H,11,12);3-4,7H,6H2,1-2H3/t13-,15?,16?,17+;;;;;3-,4+/m1....1/s1.
What are the key properties of benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 1661.90 g/mol, XLogP of 10.71, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylate;cyclohexane-1,4-dicarboxylic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-(4-phenylmethoxycarbonylcyclohexyl)-1,3-oxazole-4-carboxylate;4-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167537029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).