tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H31FN2O6S — CID 157420262

IUPACtert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC[C@H]1[C@@H](CNC(C)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O6S/c1-6-20-23(15-27-16(2)29)33-22-12-7-17(14-24(30)34-25(3,4)5)13-21(22)28(20)35(31,32)19-10-8-18(26)9-11-19/h7-13,20,23H,6,14-15H2,1-5H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyBPHZPRLLFLGFRW-NZQKXSOJSA-N
MW506.60 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157420262) has the molecular formula C25H31FN2O6S and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID157420262
Molecular FormulaC25H31FN2O6S
Molecular Weight506.60 g/mol
Exact Mass506.19
IUPAC Nametert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC[C@H]1[C@@H](CNC(C)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O6S/c1-6-20-23(15-27-16(2)29)33-22-12-7-17(14-24(30)34-25(3,4)5)13-21(22)28(20)35(31,32)19-10-8-18(26)9-11-19/h7-13,20,23H,6,14-15H2,1-5H3,(H,27,29)/t20-,23+/m0/s1
InChIKeyBPHZPRLLFLGFRW-NZQKXSOJSA-N
XLogP3.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157420262) is tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC[C@H]1[C@@H](CNC(C)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is BPHZPRLLFLGFRW-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H31FN2O6S/c1-6-20-23(15-27-16(2)29)33-22-12-7-17(14-24(30)34-25(3,4)5)13-21(22)28(20)35(31,32)19-10-8-18(26)9-11-19/h7-13,20,23H,6,14-15H2,1-5H3,(H,27,29)/t20-,23+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 506.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157420262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).