[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C22H28N2O4 — CID 11935697

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-6-5-7-20(15(14)2)24-21(25)16(3)28-22(26)18(13-23)12-17-8-10-19(27-4)11-9-17/h8-12,14-16,20H,5-7H2,1-4H3,(H,24,25)/b18-12+/t14-,15+,16+,20-/m0/s1
InChIKeyROILTPUPCOAICA-NRUIFJSGSA-N
MW384.48 g/mol
LogP3.47
Rot. Bonds6

About [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 11935697) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID11935697
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-6-5-7-20(15(14)2)24-21(25)16(3)28-22(26)18(13-23)12-17-8-10-19(27-4)11-9-17/h8-12,14-16,20H,5-7H2,1-4H3,(H,24,25)/b18-12+/t14-,15+,16+,20-/m0/s1
InChIKeyROILTPUPCOAICA-NRUIFJSGSA-N
XLogP3.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 11935697) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ROILTPUPCOAICA-NRUIFJSGSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-6-5-7-20(15(14)2)24-21(25)16(3)28-22(26)18(13-23)12-17-8-10-19(27-4)11-9-17/h8-12,14-16,20H,5-7H2,1-4H3,(H,24,25)/b18-12+/t14-,15+,16+,20-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 384.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).