4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid

C11H17NO4 — CID 76946471

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H17NO4/c13-8-11(6-2-1-3-7-11)12-9(14)4-5-10(15)16/h4-5,13H,1-3,6-8H2,(H,12,14)(H,15,16)
InChIKeyMVKLOKZKFLMUKP-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.44
Rot. Bonds4

About 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid

4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76946471) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid
PubChem CID76946471
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H17NO4/c13-8-11(6-2-1-3-7-11)12-9(14)4-5-10(15)16/h4-5,13H,1-3,6-8H2,(H,12,14)(H,15,16)
InChIKeyMVKLOKZKFLMUKP-UHFFFAOYSA-N
XLogP0.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.44
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)cyclohexyl]amino]-4-oxobut-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

Related Compounds

(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
CID 103965499
3-(4-bromophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945789
(E)-4-[[1-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 103249222
4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77056110
3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945736
(E)-3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62517867
N-[1-(hydroxymethyl)cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 76945995
3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 76945871
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
3-amino-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62553033
N-[1-(hydroxymethyl)cyclopentyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242231
(E)-N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 62519485

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid (CID 76946471) is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC1(CO)CCCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MVKLOKZKFLMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-8-11(6-2-1-3-7-11)12-9(14)4-5-10(15)16/h4-5,13H,1-3,6-8H2,(H,12,14)(H,15,16).
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid?
4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76946471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).