3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid

C14H23NO5 — CID 167132107

IUPAC3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(O)CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H23NO5/c1-9(2)14(19)20-8-12(16)7-15-11-5-3-4-10(6-11)13(17)18/h10-12,15-16H,1,3-8H2,2H3,(H,17,18)
InChIKeyJPNXREHNNMFHFV-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.70
Rot. Bonds7

About 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid

3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 167132107) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid
PubChem CID167132107
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(O)CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H23NO5/c1-9(2)14(19)20-8-12(16)7-15-11-5-3-4-10(6-11)13(17)18/h10-12,15-16H,1,3-8H2,2H3,(H,17,18)
InChIKeyJPNXREHNNMFHFV-UHFFFAOYSA-N
XLogP0.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic 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

CID 140670852
CID 140670852
[2-hydroxy-3-[(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)amino]propyl] 2-methylprop-2-enoate
CID 144823885
3-[(3-amino-2-methyl-3-oxopropyl)amino]cyclohexane-1-carboxylic acid
CID 63042445
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
CID 158491321
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
CID 63931576
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
[2-hydroxy-2-(3-methylcyclobutyl)ethyl] 2-methylprop-2-enoate
CID 175269764
[2-hydroxy-3-(2-methoxycarbonylhydrazinyl)propyl] 2-methylprop-2-enoate
CID 139935856
1-methoxy-3-[(3-propan-2-ylcyclohexyl)amino]propan-2-ol
CID 107448542
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 63042085

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid (CID 167132107) is 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCC(O)CNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JPNXREHNNMFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-9(2)14(19)20-8-12(16)7-15-11-5-3-4-10(6-11)13(17)18/h10-12,15-16H,1,3-8H2,2H3,(H,17,18).
What are the key properties of 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167132107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).