4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid

C12H21NO3 — CID 106137059

IUPAC4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CCCC(O)C1
InChIInChI=1S/C12H21NO3/c1-9(5-12(15)16)7-13-8-10-3-2-4-11(14)6-10/h5,10-11,13-14H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyAZKLKCXRFLXKAF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.16
Rot. Bonds5

About 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid

4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid (PubChem CID 106137059) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid
PubChem CID106137059
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CCCC(O)C1
InChIInChI=1S/C12H21NO3/c1-9(5-12(15)16)7-13-8-10-3-2-4-11(14)6-10/h5,10-11,13-14H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyAZKLKCXRFLXKAF-UHFFFAOYSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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-[(3-hydroxycyclohexyl)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

Related Compounds

N-tert-butyl-2-[(3-hydroxycyclohexyl)methylamino]acetamide
CID 114147779
N-[(3-hydroxycyclohexyl)methyl]-4-oxopentanamide
CID 106135913
1-(cyclobutylmethylamino)propan-2-one
CID 115234815
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
3-[(2-methylprop-2-enylamino)methyl]cyclopentan-1-ol
CID 106129426
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132351
2-bromo-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 106128023
4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103265508
2-[(3-hydroxycyclohexyl)methylamino]-N-(4-methoxyphenyl)acetamide
CID 106132313
5-hydroxy-N-[(3-hydroxycyclohexyl)methyl]pentanamide
CID 106137719
4-chloro-N-[(3-hydroxycyclohexyl)methyl]butanamide
CID 106128030
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]cyclohexan-1-ol
CID 106132340

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid (CID 106137059) is 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCC1CCCC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid?
The InChIKey is AZKLKCXRFLXKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(5-12(15)16)7-13-8-10-3-2-4-11(14)6-10/h5,10-11,13-14H,2-4,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid?
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 106137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).