1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C19H27NO4 — CID 165478968

IUPAC1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CNC(=O)OCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C19H27NO4/c1-14(2)16-8-10-19(11-9-16,17(21)22)13-20-18(23)24-12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyYMUZLWMRQYHZMX-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.83
Rot. Bonds6

About 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 165478968) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID165478968
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CNC(=O)OCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C19H27NO4/c1-14(2)16-8-10-19(11-9-16,17(21)22)13-20-18(23)24-12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyYMUZLWMRQYHZMX-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)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 165478968) is 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(CNC(=O)OCc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is YMUZLWMRQYHZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)16-8-10-19(11-9-16,17(21)22)13-20-18(23)24-12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-(phenylmethoxycarbonylaminomethyl)-4-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)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165478968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).