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

C12H13N3O3 — CID 97055425

IUPAC(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CNCCN1c1nc2ccccc2o1
InChIInChI=1S/C12H13N3O3/c16-11(17)9-7-13-5-6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,9,13H,5-7H2,(H,16,17)/t9-/m1/s1
InChIKeyIAULTTJACOMJLQ-SECBINFHSA-N
MW247.25 g/mol
LogP0.69
Rot. Bonds2

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

(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid (PubChem CID 97055425) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
PubChem CID97055425
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CNCCN1c1nc2ccccc2o1
InChIInChI=1S/C12H13N3O3/c16-11(17)9-7-13-5-6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,9,13H,5-7H2,(H,16,17)/t9-/m1/s1
InChIKeyIAULTTJACOMJLQ-SECBINFHSA-N
XLogP0.69
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.69
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
2-(2-ethylpiperazin-1-yl)-1,3-benzoxazole
CID 63553534
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
(2R)-1-(3-ethoxyquinoxalin-2-yl)piperazine-2-carboxylic acid
CID 97163463
2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole
CID 66797360
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid (CID 97055425) is (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid is O=C(O)[C@H]1CNCCN1c1nc2ccccc2o1.
What is the InChIKey of (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid?
The InChIKey is IAULTTJACOMJLQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11(17)9-7-13-5-6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,9,13H,5-7H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid?
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97055425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).