1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid

C16H21NO3 — CID 105401973

IUPAC1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)CCCCC1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(18)17(2)16(15(19)20)11-7-6-10-14(16)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeySJRVSCWYSITEAV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.65
Rot. Bonds3

About 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid

1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 105401973) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
PubChem CID105401973
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)CCCCC1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(18)17(2)16(15(19)20)11-7-6-10-14(16)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeySJRVSCWYSITEAV-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
2-[1-(diethylamino)-2-phenylcyclohexyl]acetic acid
CID 105403455
2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
CID 105403267
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
1-[1-(dimethylamino)propyl]-N-methyl-2-phenylcyclohexane-1-carboxamide
CID 70492809
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
1-(ethoxymethyl)-2-phenylcyclohexan-1-ol
CID 79566677
1-(2-methylbutyl)-2-phenylcyclohexan-1-ol
CID 65147898
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 105401946

Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid (CID 105401973) is 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid is CC(=O)N(C)C1(C(=O)O)CCCCC1c1ccccc1.
What is the InChIKey of 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is SJRVSCWYSITEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)17(2)16(15(19)20)11-7-6-10-14(16)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid?
1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 105401973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).