5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one

C14H18N2O3 — CID 115246757

IUPAC5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(NCC3(CO)CCC3)cc21
InChIInChI=1S/C14H18N2O3/c1-16-11-7-10(3-4-12(11)19-13(16)18)15-8-14(9-17)5-2-6-14/h3-4,7,15,17H,2,5-6,8-9H2,1H3
InChIKeyMCTXIWPDKBLPBL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.71
Rot. Bonds4

About 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one

5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115246757) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115246757
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(NCC3(CO)CCC3)cc21
InChIInChI=1S/C14H18N2O3/c1-16-11-7-10(3-4-12(11)19-13(16)18)15-8-14(9-17)5-2-6-14/h3-4,7,15,17H,2,5-6,8-9H2,1H3
InChIKeyMCTXIWPDKBLPBL-UHFFFAOYSA-N
XLogP1.71
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894
[1-[[(1,2-dimethylbenzimidazol-5-yl)amino]methyl]cyclobutyl]methanol
CID 115246752
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774161
6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
2-[2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]ethyl]isoindole-1,3-dione
CID 75478267
2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129047

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one (CID 115246757) is 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(NCC3(CO)CCC3)cc21.
What is the InChIKey of 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MCTXIWPDKBLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16-11-7-10(3-4-12(11)19-13(16)18)15-8-14(9-17)5-2-6-14/h3-4,7,15,17H,2,5-6,8-9H2,1H3.
What are the key properties of 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115246757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).