1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H12N2O4 — CID 54895616

IUPAC1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1c1nc2ccccc2o1
InChIInChI=1S/C12H12N2O4/c15-7-5-9(11(16)17)14(6-7)12-13-8-3-1-2-4-10(8)18-12/h1-4,7,9,15H,5-6H2,(H,16,17)
InChIKeyHHHMFTPEDLWVMU-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.85
Rot. Bonds2

About 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 54895616) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID54895616
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1c1nc2ccccc2o1
InChIInChI=1S/C12H12N2O4/c15-7-5-9(11(16)17)14(6-7)12-13-8-3-1-2-4-10(8)18-12/h1-4,7,9,15H,5-6H2,(H,16,17)
InChIKeyHHHMFTPEDLWVMU-UHFFFAOYSA-N
XLogP0.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-(2,3-dihydro-1H-indene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106892310
(3S,6R)-1-(1,3-benzoxazol-2-yl)-6-methylpiperidine-3-carboxamide
CID 94196147
(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125131830
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 154780576
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 54895616) is 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HHHMFTPEDLWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-7-5-9(11(16)17)14(6-7)12-13-8-3-1-2-4-10(8)18-12/h1-4,7,9,15H,5-6H2,(H,16,17).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).