2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

C12H14N2O4 — CID 115186381

IUPAC2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCCC(CO)C(=O)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O4/c1-2-7(6-15)11(16)13-8-3-4-10-9(5-8)14-12(17)18-10/h3-5,7,15H,2,6H2,1H3,(H,13,16)(H,14,17)
InChIKeySSIWIVOSJNPFBL-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.08
Rot. Bonds4

About 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (PubChem CID 115186381) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
PubChem CID115186381
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCCC(CO)C(=O)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O4/c1-2-7(6-15)11(16)13-8-3-4-10-9(5-8)14-12(17)18-10/h3-5,7,15H,2,6H2,1H3,(H,13,16)(H,14,17)
InChIKeySSIWIVOSJNPFBL-UHFFFAOYSA-N
XLogP1.08
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 65225120
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 43710375
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 43710360
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 65302361
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
CID 119281841
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
(2S)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-phenylacetamide
CID 104897322
2-(ethylamino)-2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 55121279
5-[(2-amino-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115120328
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The IUPAC name of 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (CID 115186381) is 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is CCC(CO)C(=O)Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The InChIKey is SSIWIVOSJNPFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-7(6-15)11(16)13-8-3-4-10-9(5-8)14-12(17)18-10/h3-5,7,15H,2,6H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide has a molecular weight of 250.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is sourced from PubChem (CID 115186381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).