(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C16H17BrN2O4 — CID 119366202

IUPAC(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-10(8-14(19)20)15(21)18-7-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)/t10?,13-/m0/s1
InChIKeyNQIOYCBGHRVOEY-HQVZTVAUSA-N
MW381.23 g/mol
LogP1.88
Rot. Bonds3

About (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119366202) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119366202
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-10(8-14(19)20)15(21)18-7-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)/t10?,13-/m0/s1
InChIKeyNQIOYCBGHRVOEY-HQVZTVAUSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371077
(4R)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615751
(4S)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615752
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137739
(2R)-1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 125120890
(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 125120077
(4S)-4-(5-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 100712614
1-(2-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851699
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
1-(2-bromophenyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119395463

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119366202) is (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NQIOYCBGHRVOEY-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-10(8-14(19)20)15(21)18-7-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)/t10?,13-/m0/s1.
What are the key properties of (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).