1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H18N2O5S — CID 9398340

IUPAC1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2o1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O5S/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyRSKUFIARXACSBW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.97
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate

1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 9398340) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID9398340
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2o1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O5S/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyRSKUFIARXACSBW-UHFFFAOYSA-N
XLogP2.97
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628448
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(4-aminoquinazolin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 55453230
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 9398340) is 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nc2ccccc2o1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is RSKUFIARXACSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 386.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9398340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).