(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

C12H14BrNO3S — CID 124689976

IUPAC(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](C(=O)N1CC[C@H](C(=O)O)C1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c1-7(9-2-3-10(13)18-9)11(15)14-5-4-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t7-,8-/m0/s1
InChIKeyJVEWFJLSUYUOAD-YUMQZZPRSA-N
MW332.22 g/mol
LogP2.55
Rot. Bonds3

About (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124689976) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124689976
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](C(=O)N1CC[C@H](C(=O)O)C1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c1-7(9-2-3-10(13)18-9)11(15)14-5-4-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t7-,8-/m0/s1
InChIKeyJVEWFJLSUYUOAD-YUMQZZPRSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382499
4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239784
2-(5-bromothiophen-2-yl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111470100
(3S)-1-[(2S)-2-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576625
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
CID 119663511
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353631
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
(2S)-4-[(2R)-2-(5-chlorothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124610754
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 119410208
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
CID 119166508

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 124689976) is (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is C[C@H](C(=O)N1CC[C@H](C(=O)O)C1)c1ccc(Br)s1.
What is the InChIKey of (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JVEWFJLSUYUOAD-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7(9-2-3-10(13)18-9)11(15)14-5-4-8(6-14)12(16)17/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124689976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).