[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H30N2O6 — CID 7654209

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C22H30N2O6/c1-4-29-18-11-9-16(13-19(18)28-3)10-12-21(26)30-14-20(25)24-22(27)23-17-8-6-5-7-15(17)2/h9-13,15,17H,4-8,14H2,1-3H3,(H2,23,24,25,27)/b12-10+/t15-,17-/m1/s1
InChIKeyJCCKONSZIYPXTK-PTTWRRFTSA-N
MW418.49 g/mol
LogP3.05
Rot. Bonds8

About [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7654209) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7654209
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C22H30N2O6/c1-4-29-18-11-9-16(13-19(18)28-3)10-12-21(26)30-14-20(25)24-22(27)23-17-8-6-5-7-15(17)2/h9-13,15,17H,4-8,14H2,1-3H3,(H2,23,24,25,27)/b12-10+/t15-,17-/m1/s1
InChIKeyJCCKONSZIYPXTK-PTTWRRFTSA-N
XLogP3.05
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 41167470
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538622
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794077
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949618
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605035
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850926
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7654209) is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)cc1OC.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JCCKONSZIYPXTK-PTTWRRFTSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-4-29-18-11-9-16(13-19(18)28-3)10-12-21(26)30-14-20(25)24-22(27)23-17-8-6-5-7-15(17)2/h9-13,15,17H,4-8,14H2,1-3H3,(H2,23,24,25,27)/b12-10+/t15-,17-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).