3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate

C14H15N2O6S- — CID 7131706

IUPAC3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESO=C([O-])CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)/p-1
InChIKeyYBATZZIXAWODNH-UHFFFAOYSA-M
MW339.35 g/mol
LogP-0.48
Rot. Bonds5

About 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (PubChem CID 7131706) has the molecular formula C14H15N2O6S- and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
PubChem CID7131706
Molecular FormulaC14H15N2O6S-
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESO=C([O-])CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)/p-1
InChIKeyYBATZZIXAWODNH-UHFFFAOYSA-M
XLogP-0.48
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 24586325
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
N-(4-tert-butylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 16567882
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55433501
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24508868
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 26466112
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
N-[2-(benzylamino)-2-oxoethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55676179
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (CID 7131706) is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is O=C([O-])CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is YBATZZIXAWODNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)/p-1.
What are the key properties of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 339.35 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 7131706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).