(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H19BrN2O4 — CID 119371259

IUPAC(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m1/s1
InChIKeyNUECEAUGQAMCBO-ARLHGKGLSA-N
MW383.24 g/mol
LogP2.09
Rot. Bonds5

About (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371259) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119371259
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m1/s1
InChIKeyNUECEAUGQAMCBO-ARLHGKGLSA-N
XLogP2.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365109
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
(2R)-1-[(3S)-3-acetamido-3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 129467398
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964
N-[1-(4-bromophenyl)-3-oxo-3-piperazin-1-ylpropyl]acetamide;hydrochloride
CID 119403227
N-[3-(2-benzylpyrrolidin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]acetamide
CID 51338064
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
N-[1-(4-chlorophenyl)-3-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 49048926
N-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 110887099

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119371259) is (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)NC(CC(=O)N1CCC[C@@H]1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NUECEAUGQAMCBO-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m1/s1.
What are the key properties of (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).