2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid

C13H21NO3 — CID 116537389

IUPAC2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESC=CCN(C(=O)C(C(=O)O)C(C)(C)C)C1CC1
InChIInChI=1S/C13H21NO3/c1-5-8-14(9-6-7-9)11(15)10(12(16)17)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyPQRKINKTBZXTNM-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds5

About 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537389) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537389
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESC=CCN(C(=O)C(C(=O)O)C(C)(C)C)C1CC1
InChIInChI=1S/C13H21NO3/c1-5-8-14(9-6-7-9)11(15)10(12(16)17)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyPQRKINKTBZXTNM-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclobutyl(3-hydroxypropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 102866004
2-amino-N-cyclopentyl-3-methyl-N-prop-2-enylbutanamide
CID 60947968
(2S)-2-amino-N-cyclopentyl-N-prop-2-enylpropanamide
CID 61145863
2-(aminomethyl)-N-cyclopentyl-3-methyl-N-prop-2-enylbutanamide
CID 65227548
1-cyclopropyl-3-propan-2-yl-1-prop-2-enylurea
CID 115886800
tert-butyl 4-[2-[cyclopropyl(prop-2-enyl)amino]-1-hydroxy-2-oxoethyl]piperidine-1-carboxylate
CID 138013999
1-cyclopropyl-3-ethyl-3-methyl-1-prop-2-enylurea
CID 116657097
3-amino-N-cyclopentyl-2-methoxy-N-prop-2-enylpropanamide
CID 106112124
N-cyclopentyl-2-methyl-2-(methylamino)-N-prop-2-enylpropanamide
CID 62847810
(2R)-2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828637
3-[cyclopentyl(prop-2-enyl)amino]-3-oxopropanoic acid
CID 62230761
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116537389) is 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid is C=CCN(C(=O)C(C(=O)O)C(C)(C)C)C1CC1.
What is the InChIKey of 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is PQRKINKTBZXTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-8-14(9-6-7-9)11(15)10(12(16)17)13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,17).
What are the key properties of 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).