[(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone

C27H30Cl2N2O3 — CID 143479130

About [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone

[(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 143479130) has the molecular formula C27H30Cl2N2O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
• PubChem CID: 143479130
• Molecular Formula: C27H30Cl2N2O3
• Molecular Weight: 501.45 g/mol
• Exact Mass: 500.16
• IUPAC Name: [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
• SMILES: CC(NCC#Cc1ccc(Cl)cc1)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1CCCC1c1cccc(Cl)c1
• InChI: InChI=1S/C27H30Cl2N2O3/c1-18(30-15-5-7-19-11-13-21(28)14-12-19)24-25(34-27(2,3)33-24)26(32)31-16-6-10-23(31)20-8-4-9-22(29)17-20/h4,8-9,11-14,17-18,23-25,30H,6,10,15-16H2,1-3H3/t18?,23?,24-,25+/m0/s1
• InChIKey: XNODURYFDKZJCV-PUEOPUMLSA-N
• XLogP: 5.21
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone (CID 143479130) is [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone is CC(NCC#Cc1ccc(Cl)cc1)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1CCCC1c1cccc(Cl)c1.

What is the InChIKey of [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?

The InChIKey is XNODURYFDKZJCV-PUEOPUMLSA-N. The full InChI is InChI=1S/C27H30Cl2N2O3/c1-18(30-15-5-7-19-11-13-21(28)14-12-19)24-25(34-27(2,3)33-24)26(32)31-16-6-10-23(31)20-8-4-9-22(29)17-20/h4,8-9,11-14,17-18,23-25,30H,6,10,15-16H2,1-3H3/t18?,23?,24-,25+/m0/s1.

What are the key properties of [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone?

[(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 501.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143479130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).