2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

C13H23NO4 — CID 114391386

IUPAC2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC(O)CCN(C)C(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-8-6-10(11(7-8)13(17)18)12(16)14(3)5-4-9(2)15/h8-11,15H,4-7H2,1-3H3,(H,17,18)
InChIKeyHGCTZJPEFGNDJZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.96
Rot. Bonds5

About 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391386) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391386
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC(O)CCN(C)C(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-8-6-10(11(7-8)13(17)18)12(16)14(3)5-4-9(2)15/h8-11,15H,4-7H2,1-3H3,(H,17,18)
InChIKeyHGCTZJPEFGNDJZ-UHFFFAOYSA-N
XLogP0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(3-hydroxybutyl)-N,2,4-trimethylcyclohexane-1-carboxamide
CID 102706923
4-methyl-2-[methyl-[3-(methylamino)propyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114391195
2-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390721
2-(4-fluorophenyl)-N-(3-hydroxybutyl)-N-methylcyclopropane-1-carboxamide
CID 111695531
cis-(1S,2R)-2-[(2-amino-2-oxoethyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93344016
cis-(1R,2S)-4-methyl-2-[2-methylpropyl(propan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114091957
4-amino-N-(3-hydroxybutyl)-N,3-dimethylcyclohexane-1-carboxamide
CID 113499950
2-[1-(dimethylamino)propan-2-yl-ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 103187928
cis-(1R,2S)-N-[(3R)-3-amino-4-methylpentyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 99849762
2-[3-(dimethylamino)propyl-ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 102991709
4-ethyl-2-[methyl(2-methylpropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511275
4-tert-butyl-N-(3-hydroxybutyl)-N-methylcyclohexane-1-carboxamide
CID 115691786

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114391386) is 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is CC(O)CCN(C)C(=O)C1CC(C)CC1C(=O)O.
What is the InChIKey of 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is HGCTZJPEFGNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8-6-10(11(7-8)13(17)18)12(16)14(3)5-4-9(2)15/h8-11,15H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxybutyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).