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

C11H11BrN2O — CID 83866956

IUPAC7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESBrc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C11H11BrN2O/c12-7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1,3-4,9,13H,2,5-6H2/t9-/m0/s1
InChIKeyLSPMKCPHXWNASH-VIFPVBQESA-N
MW267.13 g/mol
LogP3.01
Rot. Bonds1

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

7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 83866956) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID83866956
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESBrc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C11H11BrN2O/c12-7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1,3-4,9,13H,2,5-6H2/t9-/m0/s1
InChIKeyLSPMKCPHXWNASH-VIFPVBQESA-N
XLogP3.01
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83859173
7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83868118
2-piperidin-2-yl-1,3-benzoxazol-7-amine
CID 83859189
7-bromo-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,3-benzoxazole
CID 81496252
2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine
CID 81497432
(2S)-2-(2,3-dibromophenyl)pyrrolidine
CID 131217135
4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82232781
2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675
5-(2-bromophenyl)-2-pyrrolidin-2-yl-1,3-oxazole
CID 84715620
5-methyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 60918724
(2S)-2-(2,4-dibromophenyl)pyrrolidine
CID 130706941
5,6-dimethyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82230711

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (CID 83866956) is 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is Brc1cccc2nc([C@@H]3CCCN3)oc12.
What is the InChIKey of 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is LSPMKCPHXWNASH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1,3-4,9,13H,2,5-6H2/t9-/m0/s1.
What are the key properties of 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 267.13 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 83866956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).