ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate

C12H13N3O4 — CID 13447629

IUPACethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C12H13N3O4/c1-3-18-12(17)15-14-10(16)11-13-8-6-7(2)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyCTKVNQWYRHHKMA-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.53
Rot. Bonds2

About ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate

ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate (PubChem CID 13447629) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
PubChem CID13447629
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C12H13N3O4/c1-3-18-12(17)15-14-10(16)11-13-8-6-7(2)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyCTKVNQWYRHHKMA-UHFFFAOYSA-N
XLogP1.53
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 160841704
ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate
CID 158973706
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
2-methoxy-1-(5-methyl-1,3-benzoxazol-2-yl)ethanamine
CID 81085051
N-ethoxy-5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 4039834
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847
[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
CID 97033546
ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
CID 10449322

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate?
The IUPAC name of ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate (CID 13447629) is ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate.
What is the SMILES notation for ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate?
The canonical SMILES for ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate is CCOC(=O)NNC(=O)c1nc2cc(C)ccc2o1.
What is the InChIKey of ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate?
The InChIKey is CTKVNQWYRHHKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-18-12(17)15-14-10(16)11-13-8-6-7(2)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate?
ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate has a molecular weight of 263.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate is sourced from PubChem (CID 13447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).