(1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H25ClN2O2 — CID 129425788

About (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129425788) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 129425788
• Molecular Formula: C19H25ClN2O2
• Molecular Weight: 348.87 g/mol
• Exact Mass: 348.16
• IUPAC Name: (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)[C@H]1C[C@H]2CC[C@H]1O2
• InChI: InChI=1S/C19H25ClN2O2/c20-14-5-3-4-13(10-14)17(22-8-1-2-9-22)12-21-19(23)16-11-15-6-7-18(16)24-15/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,21,23)/t15-,16+,17-,18-/m1/s1
• InChIKey: AWZARYYSDWDWPE-XMTFNYHQSA-N
• XLogP: 3.16
• 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	348.87
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129425788) is (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)[C@H]1C[C@H]2CC[C@H]1O2.

What is the InChIKey of (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is AWZARYYSDWDWPE-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c20-14-5-3-4-13(10-14)17(22-8-1-2-9-22)12-21-19(23)16-11-15-6-7-18(16)24-15/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,21,23)/t15-,16+,17-,18-/m1/s1.

What are the key properties of (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 348.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).