(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

C15H19BrN2O3 — CID 110203642

IUPAC(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1CO
InChIInChI=1S/C15H19BrN2O3/c1-17-15(21)13-8-18(7-11(13)9-19)14(20)6-10-2-4-12(16)5-3-10/h2-5,11,13,19H,6-9H2,1H3,(H,17,21)/t11-,13+/m0/s1
InChIKeySSQMPDVUKFGAEN-WCQYABFASA-N
MW355.23 g/mol
LogP0.80
Rot. Bonds4

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

(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203642) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203642
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1CO
InChIInChI=1S/C15H19BrN2O3/c1-17-15(21)13-8-18(7-11(13)9-19)14(20)6-10-2-4-12(16)5-3-10/h2-5,11,13,19H,6-9H2,1H3,(H,17,21)/t11-,13+/m0/s1
InChIKeySSQMPDVUKFGAEN-WCQYABFASA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203642) is (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is SSQMPDVUKFGAEN-WCQYABFASA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-17-15(21)13-8-18(7-11(13)9-19)14(20)6-10-2-4-12(16)5-3-10/h2-5,11,13,19H,6-9H2,1H3,(H,17,21)/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 355.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).