methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate

C14H25NO3 — CID 103248895

IUPACmethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1(CO)CCCC(C)C1
InChIInChI=1S/C14H25NO3/c1-11-5-4-7-14(9-11,10-16)15-8-6-12(2)13(17)18-3/h6,11,15-16H,4-5,7-10H2,1-3H3
InChIKeyPTGBGAAMWWJZJQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate

methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate (PubChem CID 103248895) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
PubChem CID103248895
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namemethyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1(CO)CCCC(C)C1
InChIInChI=1S/C14H25NO3/c1-11-5-4-7-14(9-11,10-16)15-8-6-12(2)13(17)18-3/h6,11,15-16H,4-5,7-10H2,1-3H3
InChIKeyPTGBGAAMWWJZJQ-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate with MolForge

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Related Compounds

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetic acid
CID 55209144
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanoate
CID 62552200
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
CID 62553552
1-(chloromethyl)-3-methyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
CID 107901067
[1-(2,2-dimethylpropylamino)-3-methylcyclohexyl]methanol
CID 62553342
methyl 5-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]furan-2-carboxylate
CID 62551826
2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
CID 114328607
1-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989862
methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate
CID 79396577
[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62552336
N-cyclopropyl-N-ethyl-2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetamide
CID 62552683
methyl 2-methyl-4-[(3-methylcyclopentyl)amino]but-2-enoate
CID 103266901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate (CID 103248895) is methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC1(CO)CCCC(C)C1.
What is the InChIKey of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate?
The InChIKey is PTGBGAAMWWJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11-5-4-7-14(9-11,10-16)15-8-6-12(2)13(17)18-3/h6,11,15-16H,4-5,7-10H2,1-3H3.
What are the key properties of methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate?
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103248895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).