(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid

C12H12N2O3 — CID 93429227

IUPAC(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C12H12N2O3/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m1/s1
InChIKeyXZDROSVGWGPGLE-SECBINFHSA-N
MW232.24 g/mol
LogP1.88
Rot. Bonds2

About (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid

(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 93429227) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID93429227
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C12H12N2O3/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m1/s1
InChIKeyXZDROSVGWGPGLE-SECBINFHSA-N
XLogP1.88
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 99903587
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
(2R)-1-(4-fluoro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 122051706
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid (CID 93429227) is (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is XZDROSVGWGPGLE-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 93429227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).