1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H21NO3 — CID 79470788

IUPAC1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)CN(CC)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-4-9(3)8-13(5-2)10(14)12(6-7-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyHSPZOVKHTOQGLC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds6

About 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 79470788) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID79470788
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)CN(CC)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-4-9(3)8-13(5-2)10(14)12(6-7-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyHSPZOVKHTOQGLC-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 79470788) is 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid is CCC(C)CN(CC)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HSPZOVKHTOQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-9(3)8-13(5-2)10(14)12(6-7-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79470788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).