6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole

C12H14N2O — CID 84776812

IUPAC6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
SMILESc1cc2conc2cc1CC1CCCN1
InChIInChI=1S/C12H14N2O/c1-2-11(13-5-1)6-9-3-4-10-8-15-14-12(10)7-9/h3-4,7-8,11,13H,1-2,5-6H2
InChIKeyCPVBMTRTGGABJF-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.12
Rot. Bonds2

About 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole

6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole (PubChem CID 84776812) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole.

Molecular Properties

Compound Name6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
PubChem CID84776812
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
SMILESc1cc2conc2cc1CC1CCCN1
InChIInChI=1S/C12H14N2O/c1-2-11(13-5-1)6-9-3-4-10-8-15-14-12(10)7-9/h3-4,7-8,11,13H,1-2,5-6H2
InChIKeyCPVBMTRTGGABJF-UHFFFAOYSA-N
XLogP2.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 82279461
6-(pyrrolidin-2-ylmethyl)-1H-indole
CID 10198107
6-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308307
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
2-methyl-6-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 82495132
3-bromo-5-(pyrrolidin-2-ylmethyl)-2H-indazole
CID 117449482
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
CID 82497430
5-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308308
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
3-(pyrrolidin-2-ylmethyl)-1,2-oxazole
CID 82595027
1-propan-2-yl-5-(pyrrolidin-2-ylmethyl)benzimidazole
CID 82497436
2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339550

Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole?
The IUPAC name of 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole (CID 84776812) is 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole.
What is the SMILES notation for 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole?
The canonical SMILES for 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole is c1cc2conc2cc1CC1CCCN1.
What is the InChIKey of 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole?
The InChIKey is CPVBMTRTGGABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-11(13-5-1)6-9-3-4-10-8-15-14-12(10)7-9/h3-4,7-8,11,13H,1-2,5-6H2.
What are the key properties of 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole?
6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole has a molecular weight of 202.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole is sourced from PubChem (CID 84776812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).