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

C12H21NO3 — CID 103260304

IUPAC4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1(CO)CCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(11(15)16)4-7-13-8-12(9-14)5-2-3-6-12/h4,13-14H,2-3,5-9H2,1H3,(H,15,16)
InChIKeyCCJSDMLRPZOSSU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.16
Rot. Bonds6

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

4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid (PubChem CID 103260304) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid
PubChem CID103260304
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1(CO)CCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(11(15)16)4-7-13-8-12(9-14)5-2-3-6-12/h4,13-14H,2-3,5-9H2,1H3,(H,15,16)
InChIKeyCCJSDMLRPZOSSU-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid (CID 103260304) is 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid is CC(=CCNCC1(CO)CCCC1)C(=O)O.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid?
The InChIKey is CCJSDMLRPZOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(11(15)16)4-7-13-8-12(9-14)5-2-3-6-12/h4,13-14H,2-3,5-9H2,1H3,(H,15,16).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbut-2-enoic acid?
4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-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]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103260304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).