[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate

C16H13N3O4 — CID 23831576

IUPAC[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncoc2c1)NCc1cccnc1
InChIInChI=1S/C16H13N3O4/c20-15(18-8-11-2-1-5-17-7-11)9-22-16(21)12-3-4-13-14(6-12)23-10-19-13/h1-7,10H,8-9H2,(H,18,20)
InChIKeyKALVVHXUTBTVJM-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.70
Rot. Bonds5

About [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate

[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23831576) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate
PubChem CID23831576
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncoc2c1)NCc1cccnc1
InChIInChI=1S/C16H13N3O4/c20-15(18-8-11-2-1-5-17-7-11)9-22-16(21)12-3-4-13-14(6-12)23-10-19-13/h1-7,10H,8-9H2,(H,18,20)
InChIKeyKALVVHXUTBTVJM-UHFFFAOYSA-N
XLogP1.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 110771768
[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999305
[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999281
2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]acetic acid
CID 3643287
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943727
N-(1,3-benzoxazol-6-yl)pyridine-3-carboxamide;hydrochloride
CID 110778910
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23744507
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate (CID 23831576) is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate is O=C(COC(=O)c1ccc2ncoc2c1)NCc1cccnc1.
What is the InChIKey of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is KALVVHXUTBTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-15(18-8-11-2-1-5-17-7-11)9-22-16(21)12-3-4-13-14(6-12)23-10-19-13/h1-7,10H,8-9H2,(H,18,20).
What are the key properties of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate?
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23831576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).