benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate

C20H27NO6 — CID 146344524

IUPACbenzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)C(C)O
InChIInChI=1S/C20H27NO6/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/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23)
InChIKeyRXLUGBOPKOQHTR-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.57
Rot. Bonds7

About benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate

benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 146344524) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID146344524
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namebenzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)C(C)O
InChIInChI=1S/C20H27NO6/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/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23)
InChIKeyRXLUGBOPKOQHTR-UHFFFAOYSA-N
XLogP1.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
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
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
N-[1-[(1-cyclopropyl-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014691
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 146344524) is benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)C(NC(=O)C1CCC(C(=O)OCc2ccccc2)CC1)C(C)O.
What is the InChIKey of benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is RXLUGBOPKOQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/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/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,21,23).
What are the key properties of benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate?
benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146344524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).