(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide

C27H30N2O3 — CID 91512257

IUPAC(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)C1C(=O)N2CCC[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H30N2O3/c30-24-23(25(31)28-22-14-12-21(13-15-22)20-10-5-2-6-11-20)26(32)29-17-7-16-27(24,29)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-15,20,23H,2,5-7,10-11,16-18H2,(H,28,31)/t23?,27-/m0/s1
InChIKeyJEMSCRDABNAYPH-JVHFYALYSA-N
MW430.55 g/mol
LogP4.48
Rot. Bonds5

About (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide

(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide (PubChem CID 91512257) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide.

Molecular Properties

Compound Name(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide
PubChem CID91512257
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)C1C(=O)N2CCC[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H30N2O3/c30-24-23(25(31)28-22-14-12-21(13-15-22)20-10-5-2-6-11-20)26(32)29-17-7-16-27(24,29)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-15,20,23H,2,5-7,10-11,16-18H2,(H,28,31)/t23?,27-/m0/s1
InChIKeyJEMSCRDABNAYPH-JVHFYALYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide?
The IUPAC name of (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide (CID 91512257) is (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide.
What is the SMILES notation for (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide?
The canonical SMILES for (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide is O=C(Nc1ccc(C2CCCCC2)cc1)C1C(=O)N2CCC[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide?
The InChIKey is JEMSCRDABNAYPH-JVHFYALYSA-N. The full InChI is InChI=1S/C27H30N2O3/c30-24-23(25(31)28-22-14-12-21(13-15-22)20-10-5-2-6-11-20)26(32)29-17-7-16-27(24,29)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-15,20,23H,2,5-7,10-11,16-18H2,(H,28,31)/t23?,27-/m0/s1.
What are the key properties of (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide?
(8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzyl-N-(4-cyclohexylphenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolizine-2-carboxamide is sourced from PubChem (CID 91512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).