3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide

C19H30N2O3 — CID 70719123

About 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide

3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide (PubChem CID 70719123) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide
• PubChem CID: 70719123
• Molecular Formula: C19H30N2O3
• Molecular Weight: 334.46 g/mol
• Exact Mass: 334.23
• IUPAC Name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide
• SMILES: CC(C)N1C[C@H](NC(=O)c2cccc(CCC(C)(C)O)c2)[C@@H](O)C1
• InChI: InChI=1S/C19H30N2O3/c1-13(2)21-11-16(17(22)12-21)20-18(23)15-7-5-6-14(10-15)8-9-19(3,4)24/h5-7,10,13,16-17,22,24H,8-9,11-12H2,1-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: UPHZBSSPCQFDFN-IRXDYDNUSA-N
• XLogP: 1.57
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.46
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide?

The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide (CID 70719123) is 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide.

What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide?

The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide is CC(C)N1C[C@H](NC(=O)c2cccc(CCC(C)(C)O)c2)[C@@H](O)C1.

What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide?

The InChIKey is UPHZBSSPCQFDFN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)21-11-16(17(22)12-21)20-18(23)15-7-5-6-14(10-15)8-9-19(3,4)24/h5-7,10,13,16-17,22,24H,8-9,11-12H2,1-4H3,(H,20,23)/t16-,17-/m0/s1.

What are the key properties of 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide?

3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide has a molecular weight of 334.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 70719123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).