6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one

C13H16N2O3 — CID 115243274

IUPAC6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC3(CO)CC3)ccc21
InChIInChI=1S/C13H16N2O3/c1-15-10-3-2-9(6-11(10)18-12(15)17)14-7-13(8-16)4-5-13/h2-3,6,14,16H,4-5,7-8H2,1H3
InChIKeyFBLJCDGPPPUNMR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.32
Rot. Bonds4

About 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one

6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115243274) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115243274
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC3(CO)CC3)ccc21
InChIInChI=1S/C13H16N2O3/c1-15-10-3-2-9(6-11(10)18-12(15)17)14-7-13(8-16)4-5-13/h2-3,6,14,16H,4-5,7-8H2,1H3
InChIKeyFBLJCDGPPPUNMR-UHFFFAOYSA-N
XLogP1.32
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
2-(1-hydroxycyclopentyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
CID 111430879
6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 16677694
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one (CID 115243274) is 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(NCC3(CO)CC3)ccc21.
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FBLJCDGPPPUNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-10-3-2-9(6-11(10)18-12(15)17)14-7-13(8-16)4-5-13/h2-3,6,14,16H,4-5,7-8H2,1H3.
What are the key properties of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one?
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).