(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H16N2O6 — CID 71580977

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C14H16N2O6/c1-14(2,3)22-12(18)15-7-10(17)20-8-5-4-6-9-11(8)16-13(19)21-9/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyAXNFDEJBHGPYRB-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.55
Rot. Bonds3

About (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 71580977) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID71580977
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1cccc2oc(=O)[nH]c12
InChIInChI=1S/C14H16N2O6/c1-14(2,3)22-12(18)15-7-10(17)20-8-5-4-6-9-11(8)16-13(19)21-9/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyAXNFDEJBHGPYRB-UHFFFAOYSA-N
XLogP1.55
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[5-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 146135327
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
CID 169468312
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enyl]carbamate
CID 170491275
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
tert-butyl N-[3-(5-chloro-2-oxochromen-4-yl)oxybutyl]carbamate
CID 86596926
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42644536
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 71580977) is (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)Oc1cccc2oc(=O)[nH]c12.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is AXNFDEJBHGPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-14(2,3)22-12(18)15-7-10(17)20-8-5-4-6-9-11(8)16-13(19)21-9/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 308.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 71580977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).