4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid

C12H21NO4 — CID 103498282

IUPAC4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1(CO)CCCC1
InChIInChI=1S/C12H21NO4/c1-8(9(2)11(16)17)10(15)13-12(7-14)5-3-4-6-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJHOLIVHIGHKGJF-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.76
Rot. Bonds5

About 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid

4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498282) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498282
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1(CO)CCCC1
InChIInChI=1S/C12H21NO4/c1-8(9(2)11(16)17)10(15)13-12(7-14)5-3-4-6-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJHOLIVHIGHKGJF-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-Carboxy-2-methyl-1-oxopropyl)amino]cyclopentanecarboxylic acid
CID 13376661
1-[(4-Methoxy-2-methyl-1,4-dioxobutyl)amino]cyclopentanecarboxylic acid
CID 20438944
4-[(2-Cyclohexyl-1,3-dihydroxypropan-2-yl)amino]-4-oxobutanoic acid
CID 57646070
1-[(4-Ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
CID 43351037
2-[(1-Hydroxy-2-methylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 54867609
4-[(1-Hydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 54867610
1-[2-[(1-Hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54867620
2-[[1-(Hydroxymethyl)cyclopentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 55081470
4-[[1-(Hydroxymethyl)cyclopentyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55081471
Ethyl 4-[[1-(hydroxymethyl)cyclopentyl]amino]-4-oxobutanoate
CID 55082151
4-[[1-(Hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
CID 55086938
N-[1-(hydroxymethyl)cyclopentyl]-2-methylbutanamide
CID 62518200

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103498282) is 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC1(CO)CCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is JHOLIVHIGHKGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(9(2)11(16)17)10(15)13-12(7-14)5-3-4-6-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).