(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

C16H21NO5 — CID 118663296

IUPAC(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(14(19)20)8-7-12(18)9-13(16)17-15(21)22-10-11-5-3-2-4-6-11/h2-6,12-13,18H,7-10H2,1H3,(H,17,21)(H,19,20)/t12-,13-,16+/m1/s1
InChIKeyYPSNHICZFKPDIX-IOASZLSFSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds4

About (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 118663296) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID118663296
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(14(19)20)8-7-12(18)9-13(16)17-15(21)22-10-11-5-3-2-4-6-11/h2-6,12-13,18H,7-10H2,1H3,(H,17,21)(H,19,20)/t12-,13-,16+/m1/s1
InChIKeyYPSNHICZFKPDIX-IOASZLSFSA-N
XLogP1.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296021
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-azabicyclo[2.1.1]hexan-5-yl)carbamate
CID 122156999

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 118663296) is (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CC[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YPSNHICZFKPDIX-IOASZLSFSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(14(19)20)8-7-12(18)9-13(16)17-15(21)22-10-11-5-3-2-4-6-11/h2-6,12-13,18H,7-10H2,1H3,(H,17,21)(H,19,20)/t12-,13-,16+/m1/s1.
What are the key properties of (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).