(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14BrNO4 — CID 30120664

IUPAC(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c14-9-3-1-8(2-4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyCGVTULOVNLGZGP-QWRGUYRKSA-N
MW328.16 g/mol
LogP1.04
Rot. Bonds3

About (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 30120664) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID30120664
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c14-9-3-1-8(2-4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyCGVTULOVNLGZGP-QWRGUYRKSA-N
XLogP1.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28778404
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349873
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857642
(2R,4R)-1-[2-(4-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 141098596
1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43357045
(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857983

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 30120664) is (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CGVTULOVNLGZGP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-9-3-1-8(2-4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7H2,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 30120664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).