1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid

C19H27NO4 — CID 165470610

IUPAC1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(CNC(=O)OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-14(2)16-9-6-10-19(11-16,17(21)22)13-20-18(23)24-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHOUWTTRUZUGJAP-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.83
Rot. Bonds6

About 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid

1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 165470610) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID165470610
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(CNC(=O)OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-14(2)16-9-6-10-19(11-16,17(21)22)13-20-18(23)24-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHOUWTTRUZUGJAP-UHFFFAOYSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate
CID 90048504
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
CID 104701740
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl 2-(cyclopentylamino)propanoate
CID 123711216

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid (CID 165470610) is 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCCC(CNC(=O)OCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is HOUWTTRUZUGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)16-9-6-10-19(11-16,17(21)22)13-20-18(23)24-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid?
1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165470610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).