6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C12H15N3O2 — CID 116935441

IUPAC6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCCN1
InChIInChI=1S/C12H15N3O2/c13-11(9-2-1-5-14-9)7-3-4-8-10(6-7)17-12(16)15-8/h3-4,6,9,11,14H,1-2,5,13H2,(H,15,16)
InChIKeyXHMWLNJMCNPRJT-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.87
Rot. Bonds2

About 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116935441) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116935441
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCCN1
InChIInChI=1S/C12H15N3O2/c13-11(9-2-1-5-14-9)7-3-4-8-10(6-7)17-12(16)15-8/h3-4,6,9,11,14H,1-2,5,13H2,(H,15,16)
InChIKeyXHMWLNJMCNPRJT-UHFFFAOYSA-N
XLogP0.87
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62905471
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116941983
6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
6-[amino(2,3-dihydro-1-benzofuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322336
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
1,3-benzoxazol-6-yl(pyrrolidin-2-yl)methanamine
CID 116935433
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine
CID 82296425
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[chloro-(2-methylcyclopentyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182047

Frequently Asked Questions

What is the IUPAC name of 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 116935441) is 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2[nH]c(=O)oc2c1)C1CCCN1.
What is the InChIKey of 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XHMWLNJMCNPRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-11(9-2-1-5-14-9)7-3-4-8-10(6-7)17-12(16)15-8/h3-4,6,9,11,14H,1-2,5,13H2,(H,15,16).
What are the key properties of 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116935441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).