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

C13H23NO3 — CID 103255243

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CCCCC1CO)C(=O)O
InChIInChI=1S/C13H23NO3/c1-10(13(16)17)6-7-14-8-11-4-2-3-5-12(11)9-15/h6,11-12,14-15H,2-5,7-9H2,1H3,(H,16,17)
InChIKeyLLOQUEXBITVYPT-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.41
Rot. Bonds6

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

4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid (PubChem CID 103255243) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid
PubChem CID103255243
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CCCCC1CO)C(=O)O
InChIInChI=1S/C13H23NO3/c1-10(13(16)17)6-7-14-8-11-4-2-3-5-12(11)9-15/h6,11-12,14-15H,2-5,7-9H2,1H3,(H,16,17)
InChIKeyLLOQUEXBITVYPT-UHFFFAOYSA-N
XLogP1.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.41
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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Related Compounds

4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid
CID 174557513
2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
CID 103250902
acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
CID 71398880
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
N-[2-[[2-(hydroxymethyl)cyclopentyl]methylamino]ethyl]acetamide
CID 107529594
5-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103255247
4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
CID 103262912
N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
CID 77104592
[2-[[(3-chloro-2-methylprop-2-enyl)amino]methyl]cyclopentyl]methanol
CID 106437857
2-amino-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]propanamide
CID 103255271

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid (CID 103255243) is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid is CC(=CCNCC1CCCCC1CO)C(=O)O.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid?
The InChIKey is LLOQUEXBITVYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(13(16)17)6-7-14-8-11-4-2-3-5-12(11)9-15/h6,11-12,14-15H,2-5,7-9H2,1H3,(H,16,17).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid?
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103255243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).