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

C15H19BrN2O3 — CID 110203640

IUPAC(3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2Br)C[C@H]1CO
InChIInChI=1S/C15H19BrN2O3/c1-17-15(21)12-8-18(7-11(12)9-19)14(20)6-10-4-2-3-5-13(10)16/h2-5,11-12,19H,6-9H2,1H3,(H,17,21)/t11-,12+/m0/s1
InChIKeyNQESIJZSEHIDKP-NWDGAFQWSA-N
MW355.23 g/mol
LogP0.80
Rot. Bonds4

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

(3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203640) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203640
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name(3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2Br)C[C@H]1CO
InChIInChI=1S/C15H19BrN2O3/c1-17-15(21)12-8-18(7-11(12)9-19)14(20)6-10-4-2-3-5-13(10)16/h2-5,11-12,19H,6-9H2,1H3,(H,17,21)/t11-,12+/m0/s1
InChIKeyNQESIJZSEHIDKP-NWDGAFQWSA-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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Related Compounds

2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
(3S,4S)-1-[2-(1H-indol-3-yl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203597
(3S,4S)-4-(hydroxymethyl)-N-methyl-1-(1-methylindazole-3-carbonyl)pyrrolidine-3-carboxamide
CID 110203679
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
1-[2-(2-bromophenyl)acetyl]-N-propylpiperidine-4-carboxamide
CID 113002415
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075030
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-(2-bromophenyl)-1-[3-(1-methylindol-2-yl)pyrrolidin-1-yl]ethanone
CID 113088481
methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112535846
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203640) is (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2Br)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is NQESIJZSEHIDKP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-17-15(21)12-8-18(7-11(12)9-19)14(20)6-10-4-2-3-5-13(10)16/h2-5,11-12,19H,6-9H2,1H3,(H,17,21)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(2-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-(2-bromophenyl)acetyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).