2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

C12H14N2O4 — CID 114093801

IUPAC2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(CO)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H14N2O4/c1-2-8(6-15)13-12-14-9-4-3-7(11(16)17)5-10(9)18-12/h3-5,8,15H,2,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyCQDHLHKMKDFUGE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.71
Rot. Bonds5

About 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid

2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 114093801) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID114093801
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(CO)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H14N2O4/c1-2-8(6-15)13-12-14-9-4-3-7(11(16)17)5-10(9)18-12/h3-5,8,15H,2,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyCQDHLHKMKDFUGE-UHFFFAOYSA-N
XLogP1.71
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691661
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691682
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690908
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690416
4-[[(2R)-1-hydroxybutan-2-yl]amino]-2-methylquinoline-7-carboxylic acid
CID 7138077
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid (CID 114093801) is 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is CCC(CO)Nc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CQDHLHKMKDFUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8(6-15)13-12-14-9-4-3-7(11(16)17)5-10(9)18-12/h3-5,8,15H,2,6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 114093801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).