3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid

C13H23NO3 — CID 114550582

IUPAC3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid
SMILESCC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-8-5-6-9(7-8)14-11(15)10(12(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIJFKYUUZVLJWAW-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.04
Rot. Bonds3

About 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid

3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid (PubChem CID 114550582) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid
PubChem CID114550582
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid
SMILESCC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-8-5-6-9(7-8)14-11(15)10(12(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIJFKYUUZVLJWAW-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoylamino]butanoic acid
CID 104937666
2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 114124290
2,2-difluoro-N-[(1S,3R)-3-methylcyclopentyl]acetamide
CID 165385919
2-chloro-N-(3-methylcyclopentyl)propanamide
CID 114544468
2-methoxy-N-(3-methylcyclopentyl)propanamide
CID 114541432
2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116537076
cis-(1S,3R)-3-(2,3,3-trimethylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120690503
2-[methyl-[(3-methylcyclopentyl)carbamoyl]amino]propanoic acid
CID 114548788
2-[(3-methylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114543550
(2S)-3-hydroxy-2-[(3-methylcyclopentyl)carbamoylamino]propanoic acid
CID 104937677
2-[carboxymethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548922
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
CID 116537477

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid (CID 114550582) is 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid is CC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid?
The InChIKey is IJFKYUUZVLJWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8-5-6-9(7-8)14-11(15)10(12(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoyl]butanoic acid is sourced from PubChem (CID 114550582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).