[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate

C14H23NO3 — CID 58651922

IUPAC[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(CNC(C)=O)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)14(17)18-9-13-6-4-12(5-7-13)8-15-11(3)16/h12-13H,1,4-9H2,2-3H3,(H,15,16)
InChIKeyOGAAUSSMBNPGIJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.05
Rot. Bonds5

About [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate

[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 58651922) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID58651922
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(CNC(C)=O)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)14(17)18-9-13-6-4-12(5-7-13)8-15-11(3)16/h12-13H,1,4-9H2,2-3H3,(H,15,16)
InChIKeyOGAAUSSMBNPGIJ-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
N-[[4-(aminomethyl)cyclohexyl]methyl]acetamide
CID 45119594
[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
CID 175488467
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486
oxepan-4-ylmethyl 2-methylprop-2-enoate
CID 89126138
N-[(4-methylcyclohexyl)methyl]acetamide;propan-2-one
CID 143490450
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate (CID 58651922) is [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(CNC(C)=O)CC1.
What is the InChIKey of [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is OGAAUSSMBNPGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)14(17)18-9-13-6-4-12(5-7-13)8-15-11(3)16/h12-13H,1,4-9H2,2-3H3,(H,15,16).
What are the key properties of [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate?
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58651922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).