(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide

C15H21BrN2O2 — CID 164630475

IUPAC(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide
SMILESCC(CNC(=O)N1CC[C@H](O)[C@@H]1C)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O2/c1-10(12-3-5-13(16)6-4-12)9-17-15(20)18-8-7-14(19)11(18)2/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,20)/t10?,11-,14-/m0/s1
InChIKeyIBEZSUWCKXCZDF-UCOFZHQHSA-N
MW341.25 g/mol
LogP2.72
Rot. Bonds3

About (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide

(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide (PubChem CID 164630475) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide
PubChem CID164630475
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide
SMILESCC(CNC(=O)N1CC[C@H](O)[C@@H]1C)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O2/c1-10(12-3-5-13(16)6-4-12)9-17-15(20)18-8-7-14(19)11(18)2/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,20)/t10?,11-,14-/m0/s1
InChIKeyIBEZSUWCKXCZDF-UCOFZHQHSA-N
XLogP2.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide (CID 164630475) is (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide is CC(CNC(=O)N1CC[C@H](O)[C@@H]1C)c1ccc(Br)cc1.
What is the InChIKey of (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide?
The InChIKey is IBEZSUWCKXCZDF-UCOFZHQHSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10(12-3-5-13(16)6-4-12)9-17-15(20)18-8-7-14(19)11(18)2/h3-6,10-11,14,19H,7-9H2,1-2H3,(H,17,20)/t10?,11-,14-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide?
(2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide has a molecular weight of 341.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(4-bromophenyl)propyl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 164630475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).