4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid

C12H21NO3 — CID 103260318

IUPAC4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1(CO)CCCC1
InChIInChI=1S/C12H21NO3/c1-10(6-11(15)16)7-13-8-12(9-14)4-2-3-5-12/h6,13-14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyKNGSOQWANHBYKK-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.16
Rot. Bonds6

About 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid

4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid (PubChem CID 103260318) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid
PubChem CID103260318
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1(CO)CCCC1
InChIInChI=1S/C12H21NO3/c1-10(6-11(15)16)7-13-8-12(9-14)4-2-3-5-12/h6,13-14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyKNGSOQWANHBYKK-UHFFFAOYSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid (CID 103260318) is 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCC1(CO)CCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid?
The InChIKey is KNGSOQWANHBYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(6-11(15)16)7-13-8-12(9-14)4-2-3-5-12/h6,13-14H,2-5,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid?
4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).