ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

C23H30N2O3 — CID 38029812

IUPACethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(C#N)cc2)C=C1C
InChIInChI=1S/C23H30N2O3/c1-5-28-22(26)12-19-11-21(15(2)3)20(10-16(19)4)14-25-23(27)18-8-6-17(13-24)7-9-18/h6-10,15,19-21H,5,11-12,14H2,1-4H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyKECYXFXLEPKNLR-ACRUOGEOSA-N
MW382.50 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029812) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029812
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nameethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(C#N)cc2)C=C1C
InChIInChI=1S/C23H30N2O3/c1-5-28-22(26)12-19-11-21(15(2)3)20(10-16(19)4)14-25-23(27)18-8-6-17(13-24)7-9-18/h6-10,15,19-21H,5,11-12,14H2,1-4H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyKECYXFXLEPKNLR-ACRUOGEOSA-N
XLogP4.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029812) is ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(C#N)cc2)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is KECYXFXLEPKNLR-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-28-22(26)12-19-11-21(15(2)3)20(10-16(19)4)14-25-23(27)18-8-6-17(13-24)7-9-18/h6-10,15,19-21H,5,11-12,14H2,1-4H3,(H,25,27)/t19-,20-,21-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 382.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).