3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid

C12H21NO3 — CID 114897396

IUPAC3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)C1CCCCCC1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)11(14)13(2)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyPKJOUKDIWGLQTP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds3

About 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid

3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897396) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114897396
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)C1CCCCCC1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)11(14)13(2)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyPKJOUKDIWGLQTP-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-cyclooctyl-N-methylpropanamide
CID 83630474
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897738
2-bromo-N-cyclohexyl-N-methylpropanamide
CID 82110244
N-cycloheptyl-N-methyl-2-(methylamino)propanamide
CID 62637285
N-cyclohexyl-N,3-dimethyl-2-sulfanylbutanamide
CID 107020891
(2S)-2-amino-N-cyclohexyl-N,3-dimethylbutanamide
CID 61149042
2-amino-3-[cyclobutyl(methyl)amino]-3-oxopropanoic acid
CID 115179269
2-[[cycloheptyl(methyl)carbamoyl]-methylamino]propanoic acid
CID 62638480
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
2-bromo-N-cyclopentyl-N,3-dimethylbutanamide
CID 43267096
2-[cyclohexyl(methyl)amino]propanoic acid
CID 22906743
4-[cyclopropyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103495905

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid (CID 114897396) is 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is PKJOUKDIWGLQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(12(15)16)11(14)13(2)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).