prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C27H34N2O4 — CID 20743691

About prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 20743691) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 20743691
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCOC(=O)C1(NC(=O)C2CC(OCc3cccc4ccccc34)CN2CC)CC1CC
• InChI: InChI=1S/C27H34N2O4/c1-4-14-32-26(31)27(16-21(27)5-2)28-25(30)24-15-22(17-29(24)6-3)33-18-20-12-9-11-19-10-7-8-13-23(19)20/h4,7-13,21-22,24H,1,5-6,14-18H2,2-3H3,(H,28,30)
• InChIKey: VBGJESYSLDTLRZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 20743691) is prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCOC(=O)C1(NC(=O)C2CC(OCc3cccc4ccccc34)CN2CC)CC1CC.

What is the InChIKey of prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is VBGJESYSLDTLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-14-32-26(31)27(16-21(27)5-2)28-25(30)24-15-22(17-29(24)6-3)33-18-20-12-9-11-19-10-7-8-13-23(19)20/h4,7-13,21-22,24H,1,5-6,14-18H2,2-3H3,(H,28,30).

What are the key properties of prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-ethyl-1-[[1-ethyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 20743691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).