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

C11H11ClN2O — CID 83868118

IUPAC7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESClc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C11H11ClN2O/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
InChIKeyTXHNQJRCJTXEFB-VIFPVBQESA-N
MW222.67 g/mol
LogP2.91
Rot. Bonds1

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

7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 83868118) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID83868118
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
SMILESClc1cccc2nc([C@@H]3CCCN3)oc12
InChIInChI=1S/C11H11ClN2O/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
InChIKeyTXHNQJRCJTXEFB-VIFPVBQESA-N
XLogP2.91
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.91
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-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83859173
2-piperidin-2-yl-1,3-benzoxazol-7-amine
CID 83859189
7-chloro-2-thiomorpholin-3-yl-1,3-benzoxazole
CID 82905260
4,7-dichloro-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82232781
2-chloro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66518543
5-(2,6-dichlorophenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55204134
5-methyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 60918724
2-piperidin-2-yl-1,3-benzoxazol-4-amine
CID 83949115
5,6-dimethyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 82230711
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole (CID 83868118) is 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is Clc1cccc2nc([C@@H]3CCCN3)oc12.
What is the InChIKey of 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is TXHNQJRCJTXEFB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClN2O/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-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole?
7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 222.67 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 83868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).