tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate

C19H28FNO5S — CID 58562995

IUPACtert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C19H28FNO5S/c1-17(2,3)26-16(22)11-19(7,12-27(25)18(4,5)6)14-10-13(21(23)24)8-9-15(14)20/h8-10H,11-12H2,1-7H3/t19-,27+/m1/s1
InChIKeyNFNUZYPZDPCYGR-WINIVTDRSA-N
MW401.50 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate

tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate (PubChem CID 58562995) has the molecular formula C19H28FNO5S and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate
PubChem CID58562995
Molecular FormulaC19H28FNO5S
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Nametert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C19H28FNO5S/c1-17(2,3)26-16(22)11-19(7,12-27(25)18(4,5)6)14-10-13(21(23)24)8-9-15(14)20/h8-10H,11-12H2,1-7H3/t19-,27+/m1/s1
InChIKeyNFNUZYPZDPCYGR-WINIVTDRSA-N
XLogP4.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate?
The IUPAC name of tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate (CID 58562995) is tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate is CC(C)(C)OC(=O)C[C@](C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate?
The InChIKey is NFNUZYPZDPCYGR-WINIVTDRSA-N. The full InChI is InChI=1S/C19H28FNO5S/c1-17(2,3)26-16(22)11-19(7,12-27(25)18(4,5)6)14-10-13(21(23)24)8-9-15(14)20/h8-10H,11-12H2,1-7H3/t19-,27+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate?
tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate has a molecular weight of 401.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate is sourced from PubChem (CID 58562995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).