(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C20H28N2O2 — CID 98731066

About (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98731066) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 98731066
• Molecular Formula: C20H28N2O2
• Molecular Weight: 328.46 g/mol
• Exact Mass: 328.22
• IUPAC Name: (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-5-3-2-4-18(19)22-9-8-15(13-22)12-21-20(23)17-11-14-6-7-16(17)10-14/h2-5,14-17H,6-13H2,1H3,(H,21,23)/t14-,15-,16-,17+/m0/s1
• InChIKey: DVQHEUDSMZOKOU-LUKYLMHMSA-N
• XLogP: 3.07
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98731066) is (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1.

What is the InChIKey of (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is DVQHEUDSMZOKOU-LUKYLMHMSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-24-19-5-3-2-4-18(19)22-9-8-15(13-22)12-21-20(23)17-11-14-6-7-16(17)10-14/h2-5,14-17H,6-13H2,1H3,(H,21,23)/t14-,15-,16-,17+/m0/s1.

What are the key properties of (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98731066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).