(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C9H10BrN3O3S — CID 163946236

IUPAC(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C9H10BrN3O3S/c10-6-4-11-8(17-6)12-7(14)5-2-1-3-13(5)9(15)16/h4-5H,1-3H2,(H,15,16)(H,11,12,14)/t5-/m0/s1
InChIKeyRVICOVATIJZIQQ-YFKPBYRVSA-N
MW320.17 g/mol
LogP1.99
Rot. Bonds2

About (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 163946236) has the molecular formula C9H10BrN3O3S and a molecular weight of 320.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID163946236
Molecular FormulaC9H10BrN3O3S
Molecular Weight320.17 g/mol
Exact Mass318.96
IUPAC Name(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C9H10BrN3O3S/c10-6-4-11-8(17-6)12-7(14)5-2-1-3-13(5)9(15)16/h4-5H,1-3H2,(H,15,16)(H,11,12,14)/t5-/m0/s1
InChIKeyRVICOVATIJZIQQ-YFKPBYRVSA-N
XLogP1.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 163946236) is (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ncc(Br)s1)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RVICOVATIJZIQQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrN3O3S/c10-6-4-11-8(17-6)12-7(14)5-2-1-3-13(5)9(15)16/h4-5H,1-3H2,(H,15,16)(H,11,12,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 320.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 163946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).