1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

C12H21NO3 — CID 62095900

IUPAC1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCC(C)N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H21NO3/c1-4-6-9(2)13(3)10(14)12(11(15)16)7-5-8-12/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyXSTPNBWJGRQPFJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds5

About 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62095900) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62095900
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCC(C)N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H21NO3/c1-4-6-9(2)13(3)10(14)12(11(15)16)7-5-8-12/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyXSTPNBWJGRQPFJ-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62095900) is 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is CCCC(C)N(C)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is XSTPNBWJGRQPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-9(2)13(3)10(14)12(11(15)16)7-5-8-12/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(pentan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).