(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide

C23H33N3O3 — CID 52514050

About (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide

(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide (PubChem CID 52514050) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
• PubChem CID: 52514050
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
• SMILES: C[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)C1
• InChI: InChI=1S/C23H33N3O3/c1-16-10-11-17(2)26(16)20-8-4-12-25(15-20)23(28)18-6-3-7-19(14-18)24-22(27)21-9-5-13-29-21/h3,6-7,14,16-17,20-21H,4-5,8-13,15H2,1-2H3,(H,24,27)/t16-,17+,20-,21+/m1/s1
• InChIKey: MODUAZVKTANUFS-OVQGTLEDSA-N
• XLogP: 3.28
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide (CID 52514050) is (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide is C[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)C1.

What is the InChIKey of (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide?

The InChIKey is MODUAZVKTANUFS-OVQGTLEDSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16-10-11-17(2)26(16)20-8-4-12-25(15-20)23(28)18-6-3-7-19(14-18)24-22(27)21-9-5-13-29-21/h3,6-7,14,16-17,20-21H,4-5,8-13,15H2,1-2H3,(H,24,27)/t16-,17+,20-,21+/m1/s1.

What are the key properties of (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide?

(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 52514050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).