[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate

C16H27NO3 — CID 58715983

IUPAC[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NC1CCC(OC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C16H27NO3/c1-6-16(4,5)15(19)20-13-9-7-12(8-10-13)17-14(18)11(2)3/h12-13H,2,6-10H2,1,3-5H3,(H,17,18)
InChIKeyNFITYINMDLOIMA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.97
Rot. Bonds5

About [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate

[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58715983) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58715983
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NC1CCC(OC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C16H27NO3/c1-6-16(4,5)15(19)20-13-9-7-12(8-10-13)17-14(18)11(2)3/h12-13H,2,6-10H2,1,3-5H3,(H,17,18)
InChIKeyNFITYINMDLOIMA-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate 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

[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 118346143
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
N-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enamide
CID 139966732
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59837076
N-cyclododecyl-2-methylprop-2-enamide
CID 66733963
N-cyclohexyl-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 175055430
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
cyclopropyl N-(2-methylbutan-2-yl)carbamate
CID 165444750

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate (CID 58715983) is [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate is C=C(C)C(=O)NC1CCC(OC(=O)C(C)(C)CC)CC1.
What is the InChIKey of [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is NFITYINMDLOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-16(4,5)15(19)20-13-9-7-12(8-10-13)17-14(18)11(2)3/h12-13H,2,6-10H2,1,3-5H3,(H,17,18).
What are the key properties of [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate?
[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 281.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58715983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).