[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C24H29N3O3 — CID 8739486

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C24H29N3O3/c1-17(2)20-10-8-19(9-11-20)14-21(15-25)23(29)30-18(3)22(28)27(4)24(16-26)12-6-5-7-13-24/h8-11,14,17-18H,5-7,12-13H2,1-4H3/b21-14+/t18-/m1/s1
InChIKeyCKRSNSIYFVWFCL-ALDSOSFCSA-N
MW407.51 g/mol
LogP4.33
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8739486) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8739486
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C24H29N3O3/c1-17(2)20-10-8-19(9-11-20)14-21(15-25)23(29)30-18(3)22(28)27(4)24(16-26)12-6-5-7-13-24/h8-11,14,17-18H,5-7,12-13H2,1-4H3/b21-14+/t18-/m1/s1
InChIKeyCKRSNSIYFVWFCL-ALDSOSFCSA-N
XLogP4.33
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
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'}

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880362
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18281034
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739504
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665614
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739533
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064965
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064963
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 8578772

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8739486) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is CKRSNSIYFVWFCL-ALDSOSFCSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17(2)20-10-8-19(9-11-20)14-21(15-25)23(29)30-18(3)22(28)27(4)24(16-26)12-6-5-7-13-24/h8-11,14,17-18H,5-7,12-13H2,1-4H3/b21-14+/t18-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 407.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8739486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).