3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one

C15H20N2O2 — CID 103071721

IUPAC3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
SMILESC=C(CNC(C)(C)C)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H20N2O2/c1-11(9-16-15(2,3)4)10-17-12-7-5-6-8-13(12)19-14(17)18/h5-8,16H,1,9-10H2,2-4H3
InChIKeyDIZBJDLANSLQFM-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.54
Rot. Bonds4

About 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one

3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one (PubChem CID 103071721) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
PubChem CID103071721
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
SMILESC=C(CNC(C)(C)C)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H20N2O2/c1-11(9-16-15(2,3)4)10-17-12-7-5-6-8-13(12)19-14(17)18/h5-8,16H,1,9-10H2,2-4H3
InChIKeyDIZBJDLANSLQFM-UHFFFAOYSA-N
XLogP2.54
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
2-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 61262096
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540
N-tert-butyl-4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 15991852
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzothiazine-2,4-dione
CID 103072944
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 52907105
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide
CID 89398509
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
N'-hydroxy-2-(2-oxo-1,3-benzoxazol-3-yl)ethanimidamide
CID 44721311
methyl 3-[ethyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoate
CID 87020691
1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
CID 9426017

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one (CID 103071721) is 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one is C=C(CNC(C)(C)C)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one?
The InChIKey is DIZBJDLANSLQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(9-16-15(2,3)4)10-17-12-7-5-6-8-13(12)19-14(17)18/h5-8,16H,1,9-10H2,2-4H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one?
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one has a molecular weight of 260.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 103071721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).