7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole

C12H14N2O — CID 83859173

IUPAC7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESCc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C12H14N2O/c1-8-4-2-5-9-11(8)15-12(14-9)10-6-3-7-13-10/h2,4-5,10,13H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyBBPINEKWUYWYSH-JTQLQIEISA-N
MW202.26 g/mol
LogP2.56
Rot. Bonds1

About 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole

7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 83859173) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID83859173
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESCc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C12H14N2O/c1-8-4-2-5-9-11(8)15-12(14-9)10-6-3-7-13-10/h2,4-5,10,13H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyBBPINEKWUYWYSH-JTQLQIEISA-N
XLogP2.56
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83866956
7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83868118
2-piperidin-2-yl-1,3-benzoxazol-7-amine
CID 83859189
5,6-dimethyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82230711
5-methyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 60918724
4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82232781
5-methyl-2-piperidin-2-yl-1,3-benzoxazole
CID 60918725
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
5-methoxy-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82230801
5-(2,3-dimethylphenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317314
3-(7-methyl-1,3-benzoxazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551979
7-methyl-2-(piperidin-4-ylmethyl)-1,3-benzoxazole
CID 79608893

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (CID 83859173) is 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is Cc1cccc2nc([C@@H]3CCCN3)oc12.
What is the InChIKey of 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is BBPINEKWUYWYSH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-2-5-9-11(8)15-12(14-9)10-6-3-7-13-10/h2,4-5,10,13H,3,6-7H2,1H3/t10-/m0/s1.
What are the key properties of 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 202.26 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 83859173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).