[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate

C23H23FN2O7S — CID 27187138

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESC[C@H](OC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O7S/c1-15(22(28)16-4-6-17(24)7-5-16)32-21(27)10-13-26-19-9-8-18(14-20(19)33-23(26)29)34(30,31)25-11-2-3-12-25/h4-9,14-15H,2-3,10-13H2,1H3/t15-/m0/s1
InChIKeyMFPANLLRNCGFOZ-HNNXBMFYSA-N
MW490.51 g/mol
LogP2.72
Rot. Bonds8

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27187138) has the molecular formula C23H23FN2O7S and a molecular weight of 490.51 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
PubChem CID27187138
Molecular FormulaC23H23FN2O7S
Molecular Weight490.51 g/mol
Exact Mass490.12
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
SMILESC[C@H](OC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O7S/c1-15(22(28)16-4-6-17(24)7-5-16)32-21(27)10-13-26-19-9-8-18(14-20(19)33-23(26)29)34(30,31)25-11-2-3-12-25/h4-9,14-15H,2-3,10-13H2,1H3/t15-/m0/s1
InChIKeyMFPANLLRNCGFOZ-HNNXBMFYSA-N
XLogP2.72
TPSA115.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
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
6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259889
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24508868
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 41259785
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
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-(2,3,4-trifluorophenyl)propanamide
CID 26466112
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 41167304
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate (CID 27187138) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is C[C@H](OC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is MFPANLLRNCGFOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23FN2O7S/c1-15(22(28)16-4-6-17(24)7-5-16)32-21(27)10-13-26-19-9-8-18(14-20(19)33-23(26)29)34(30,31)25-11-2-3-12-25/h4-9,14-15H,2-3,10-13H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 490.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).