2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid

C16H21NO3 — CID 120546506

IUPAC2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cc2ccccc2)CCCCC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-16(10-6-5-9-13(16)15(19)20)17-14(18)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyONUOVCUFQOANPR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid

2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120546506) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120546506
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cc2ccccc2)CCCCC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-16(10-6-5-9-13(16)15(19)20)17-14(18)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyONUOVCUFQOANPR-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid (CID 120546506) is 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)Cc2ccccc2)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ONUOVCUFQOANPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(10-6-5-9-13(16)15(19)20)17-14(18)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).