2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C12H21NO3 — CID 60791589

IUPAC2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-8(2)13-11(14)9-7-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFETVLYVLXKFGJP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds7

About 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 60791589) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID60791589
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-4-5-6-8(2)13-11(14)9-7-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFETVLYVLXKFGJP-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-methylheptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60790622
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
2-(4-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 83176642
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683
5-amino-2,4-dimethyl-N-octan-2-ylcyclohexane-1-carboxamide
CID 102706657
4-methyl-N-octan-2-ylpyrrolidine-3-carboxamide
CID 63714459
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
CID 143290950
trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93311717
2-(3-methylpentan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61463679
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
2-ethyl-N-hexan-2-yl-5-methylcyclohexane-1-carboxamide
CID 166924939

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 60791589) is 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CCCCCC(C)NC(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is FETVLYVLXKFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-5-6-8(2)13-11(14)9-7-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60791589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).