3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid

C13H12N2O5 — CID 167722476

IUPAC3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)on1)OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c16-12(17)11-6-10(15-20-11)7-14-13(18)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,18)(H,16,17)
InChIKeyUVBLTCXCZKVSSN-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.80
Rot. Bonds5

About 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid

3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 167722476) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid
PubChem CID167722476
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)on1)OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c16-12(17)11-6-10(15-20-11)7-14-13(18)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,18)(H,16,17)
InChIKeyUVBLTCXCZKVSSN-UHFFFAOYSA-N
XLogP1.80
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(furan-2-ylmethyl)carbamate
CID 10220238
5-bromo-2-(phenylmethoxycarbonylaminomethyl)furan-3-carboxylic acid
CID 167734905
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
3-[(3-hydroxyphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96609565

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid (CID 167722476) is 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid is O=C(NCc1cc(C(=O)O)on1)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is UVBLTCXCZKVSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-12(17)11-6-10(15-20-11)7-14-13(18)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,18)(H,16,17).
What are the key properties of 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid?
3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 167722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).