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

C20H20N2O6S — CID 16567881

IUPACphenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccccc1
InChIInChI=1S/C20H20N2O6S/c23-19(27-15-6-2-1-3-7-15)10-13-22-17-9-8-16(14-18(17)28-20(22)24)29(25,26)21-11-4-5-12-21/h1-3,6-9,14H,4-5,10-13H2
InChIKeyRTJFMYXMLIJTRH-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.37
Rot. Bonds6

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

phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (PubChem CID 16567881) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namephenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
PubChem CID16567881
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namephenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccccc1
InChIInChI=1S/C20H20N2O6S/c23-19(27-15-6-2-1-3-7-15)10-13-22-17-9-8-16(14-18(17)28-20(22)24)29(25,26)21-11-4-5-12-21/h1-3,6-9,14H,4-5,10-13H2
InChIKeyRTJFMYXMLIJTRH-UHFFFAOYSA-N
XLogP2.37
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
N-[2-(benzylamino)-2-oxoethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55676179
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
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
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55433501
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 27187138
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55612922
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24508868
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24509505

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (CID 16567881) is phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is RTJFMYXMLIJTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c23-19(27-15-6-2-1-3-7-15)10-13-22-17-9-8-16(14-18(17)28-20(22)24)29(25,26)21-11-4-5-12-21/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 416.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 16567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).