methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate

C13H23NO3 — CID 103253713

IUPACmethyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-12(2)5-7-13(16,8-6-12)10-14-9-4-11(15)17-3/h4,9,14,16H,5-8,10H2,1-3H3/b9-4+
InChIKeyQDVZNRQHKRXFLU-RUDMXATFSA-N
MW241.33 g/mol
LogP1.59
Rot. Bonds4

About methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate

methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate (PubChem CID 103253713) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate
PubChem CID103253713
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-12(2)5-7-13(16,8-6-12)10-14-9-4-11(15)17-3/h4,9,14,16H,5-8,10H2,1-3H3/b9-4+
InChIKeyQDVZNRQHKRXFLU-RUDMXATFSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
CID 103253236
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 77056625
methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
CID 65121253
2-methylpropyl N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]carbamate
CID 65121479
methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
CID 79396736
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 65123311
3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
CID 103209084
methyl 4-(formamidomethyl)-4-hydroxycyclohexane-1-carboxylate
CID 112535163
2-ethoxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119187
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]hexanamide
CID 65118984
methyl (E)-3-[2-(cyclopropanecarbonylamino)ethylamino]prop-2-enoate
CID 103265522
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
CID 171541170

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate (CID 103253713) is methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate is COC(=O)/C=C/NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate?
The InChIKey is QDVZNRQHKRXFLU-RUDMXATFSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2)5-7-13(16,8-6-12)10-14-9-4-11(15)17-3/h4,9,14,16H,5-8,10H2,1-3H3/b9-4+.
What are the key properties of methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate?
methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate is sourced from PubChem (CID 103253713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).