3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

C24H29FN2O2 — CID 98568996

About 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (PubChem CID 98568996) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
• PubChem CID: 98568996
• Molecular Formula: C24H29FN2O2
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.22
• IUPAC Name: 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
• SMILES: O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NC[C@@H]1C[C@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C24H29FN2O2/c25-19-4-1-16(2-5-19)14-23(10-8-22(29)27-23)9-7-21(28)26-15-17-13-18-3-6-20(17)24(18)11-12-24/h1-6,17-18,20H,7-15H2,(H,26,28)(H,27,29)/t17-,18+,20+,23+/m0/s1
• InChIKey: LIKCWGGVOMXQEX-XNSSQMBPSA-N
• XLogP: 3.52
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?

The IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (CID 98568996) is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?

The canonical SMILES for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NC[C@@H]1C[C@H]2C=C[C@H]1C21CC1.

What is the InChIKey of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?

The InChIKey is LIKCWGGVOMXQEX-XNSSQMBPSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-19-4-1-16(2-5-19)14-23(10-8-22(29)27-23)9-7-21(28)26-15-17-13-18-3-6-20(17)24(18)11-12-24/h1-6,17-18,20H,7-15H2,(H,26,28)(H,27,29)/t17-,18+,20+,23+/m0/s1.

What are the key properties of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?

3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide has a molecular weight of 396.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is sourced from PubChem (CID 98568996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).