(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide

C17H24N2O3 — CID 70717118

IUPAC(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C17H24N2O3/c1-17(2,22)9-8-12-5-3-6-13(11-12)16(21)19-10-4-7-14(19)15(18)20/h3,5-6,11,14,22H,4,7-10H2,1-2H3,(H2,18,20)/t14-/m0/s1
InChIKeyIHKBCSZZPRIIGY-AWEZNQCLSA-N
MW304.39 g/mol
LogP1.48
Rot. Bonds5

About (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 70717118) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID70717118
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C17H24N2O3/c1-17(2,22)9-8-12-5-3-6-13(11-12)16(21)19-10-4-7-14(19)15(18)20/h3,5-6,11,14,22H,4,7-10H2,1-2H3,(H2,18,20)/t14-/m0/s1
InChIKeyIHKBCSZZPRIIGY-AWEZNQCLSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide (CID 70717118) is (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide is CC(C)(O)CCc1cccc(C(=O)N2CCC[C@H]2C(N)=O)c1.
What is the InChIKey of (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is IHKBCSZZPRIIGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,22)9-8-12-5-3-6-13(11-12)16(21)19-10-4-7-14(19)15(18)20/h3,5-6,11,14,22H,4,7-10H2,1-2H3,(H2,18,20)/t14-/m0/s1.
What are the key properties of (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70717118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).