[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C16H21NO3S — CID 8649411

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H21NO3S/c1-12-5-2-3-7-14(12)17-15(18)11-20-16(19)9-8-13-6-4-10-21-13/h4,6,8-10,12,14H,2-3,5,7,11H2,1H3,(H,17,18)/b9-8+/t12-,14-/m1/s1
InChIKeyIMRIAODURZTCJD-UWCZFHCBSA-N
MW307.41 g/mol
LogP3.00
Rot. Bonds5

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8649411) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8649411
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H21NO3S/c1-12-5-2-3-7-14(12)17-15(18)11-20-16(19)9-8-13-6-4-10-21-13/h4,6,8-10,12,14H,2-3,5,7,11H2,1H3,(H,17,18)/b9-8+/t12-,14-/m1/s1
InChIKeyIMRIAODURZTCJD-UWCZFHCBSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate 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

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
(Z)-N-[(1S,2R)-2-methylcyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 92909639
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649343
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868723
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6600273
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42983598
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 42963879
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2419996
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872403

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8649411) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is IMRIAODURZTCJD-UWCZFHCBSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-5-2-3-7-14(12)17-15(18)11-20-16(19)9-8-13-6-4-10-21-13/h4,6,8-10,12,14H,2-3,5,7,11H2,1H3,(H,17,18)/b9-8+/t12-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 307.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8649411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).