benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H39NO5 — CID 70361757

IUPACbenzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=C[C@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)CC
InChIInChI=1S/C27H39NO5/c1-5-22(25(29)31-6-2)18-24-23(17-20-13-9-7-10-14-20)28(27(3,4)33-24)26(30)32-19-21-15-11-8-12-16-21/h8,11-12,15-16,18,20,23-24H,5-7,9-10,13-14,17,19H2,1-4H3/t23-,24+/m0/s1
InChIKeyWNZQTLUJUBBBDH-BJKOFHAPSA-N
MW457.61 g/mol
LogP6.00
Rot. Bonds8

About benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70361757) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70361757
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Namebenzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=C[C@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)CC
InChIInChI=1S/C27H39NO5/c1-5-22(25(29)31-6-2)18-24-23(17-20-13-9-7-10-14-20)28(27(3,4)33-24)26(30)32-19-21-15-11-8-12-16-21/h8,11-12,15-16,18,20,23-24H,5-7,9-10,13-14,17,19H2,1-4H3/t23-,24+/m0/s1
InChIKeyWNZQTLUJUBBBDH-BJKOFHAPSA-N
XLogP6.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57117890
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70044058
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
CID 14424796
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10369760
tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67939588
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70361757) is benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(=C[C@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)CC.
What is the InChIKey of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WNZQTLUJUBBBDH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H39NO5/c1-5-22(25(29)31-6-2)18-24-23(17-20-13-9-7-10-14-20)28(27(3,4)33-24)26(30)32-19-21-15-11-8-12-16-21/h8,11-12,15-16,18,20,23-24H,5-7,9-10,13-14,17,19H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70361757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).