[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C20H26N2O5 — CID 8605035

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H26N2O5/c1-14-6-3-4-9-17(14)21-20(25)22-18(23)13-27-19(24)11-10-15-7-5-8-16(12-15)26-2/h5,7-8,10-12,14,17H,3-4,6,9,13H2,1-2H3,(H2,21,22,23,25)/b11-10+/t14-,17-/m0/s1
InChIKeyFPSTURUKDBQYNH-AQSRPURJSA-N
MW374.44 g/mol
LogP2.66
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8605035) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8605035
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H26N2O5/c1-14-6-3-4-9-17(14)21-20(25)22-18(23)13-27-19(24)11-10-15-7-5-8-16(12-15)26-2/h5,7-8,10-12,14,17H,3-4,6,9,13H2,1-2H3,(H2,21,22,23,25)/b11-10+/t14-,17-/m0/s1
InChIKeyFPSTURUKDBQYNH-AQSRPURJSA-N
XLogP2.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[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-(3-methoxyphenyl)prop-2-enoate
CID 42963879
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949618
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654209
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 41167470
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794077
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568463
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5135903
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949488
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850926
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8605035) is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is FPSTURUKDBQYNH-AQSRPURJSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14-6-3-4-9-17(14)21-20(25)22-18(23)13-27-19(24)11-10-15-7-5-8-16(12-15)26-2/h5,7-8,10-12,14,17H,3-4,6,9,13H2,1-2H3,(H2,21,22,23,25)/b11-10+/t14-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).