5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

C14H18N2O3 — CID 116870011

IUPAC5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C14H18N2O3/c1-13(2,15)6-14(7-18-8-14)9-3-4-11-10(5-9)16-12(17)19-11/h3-5H,6-8,15H2,1-2H3,(H,16,17)
InChIKeySNSDYVGNXGCAGL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.52
Rot. Bonds3

About 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116870011) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116870011
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C14H18N2O3/c1-13(2,15)6-14(7-18-8-14)9-3-4-11-10(5-9)16-12(17)19-11/h3-5H,6-8,15H2,1-2H3,(H,16,17)
InChIKeySNSDYVGNXGCAGL-UHFFFAOYSA-N
XLogP1.52
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
CID 116869998
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (CID 116870011) is 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is CC(C)(N)CC1(c2ccc3oc(=O)[nH]c3c2)COC1.
What is the InChIKey of 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SNSDYVGNXGCAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-13(2,15)6-14(7-18-8-14)9-3-4-11-10(5-9)16-12(17)19-11/h3-5H,6-8,15H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116870011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).