tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate

C20H30FNO5S — CID 58189445

IUPACtert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate
SMILESCC[C@@](CC(=O)OC(C)(C)C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H30FNO5S/c1-8-20(13-28(26)19(5,6)7,12-17(23)27-18(2,3)4)15-11-14(22(24)25)9-10-16(15)21/h9-11H,8,12-13H2,1-7H3/t20-,28+/m1/s1
InChIKeyANJRWYDSJHYQTC-NGOKVRLYSA-N
MW415.53 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate

tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate (PubChem CID 58189445) has the molecular formula C20H30FNO5S and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate
PubChem CID58189445
Molecular FormulaC20H30FNO5S
Molecular Weight415.53 g/mol
Exact Mass415.18
IUPAC Nametert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate
SMILESCC[C@@](CC(=O)OC(C)(C)C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H30FNO5S/c1-8-20(13-28(26)19(5,6)7,12-17(23)27-18(2,3)4)15-11-14(22(24)25)9-10-16(15)21/h9-11H,8,12-13H2,1-7H3/t20-,28+/m1/s1
InChIKeyANJRWYDSJHYQTC-NGOKVRLYSA-N
XLogP4.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.66
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)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate (CID 58189445) is tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate is CC[C@@](CC(=O)OC(C)(C)C)(C[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate?
The InChIKey is ANJRWYDSJHYQTC-NGOKVRLYSA-N. The full InChI is InChI=1S/C20H30FNO5S/c1-8-20(13-28(26)19(5,6)7,12-17(23)27-18(2,3)4)15-11-14(22(24)25)9-10-16(15)21/h9-11H,8,12-13H2,1-7H3/t20-,28+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate?
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate has a molecular weight of 415.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate is sourced from PubChem (CID 58189445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).