tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

C15H20FNO3S — CID 175239283

IUPACtert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)O)CCc2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c1-14(2,3)21(20)17-15(9-13(18)19)7-6-10-8-11(16)4-5-12(10)15/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)/t15-,21?/m1/s1
InChIKeyWWFMNWMFCUIQGZ-RBFZIWAESA-N
MW313.39 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (PubChem CID 175239283) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
PubChem CID175239283
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Nametert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)O)CCc2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c1-14(2,3)21(20)17-15(9-13(18)19)7-6-10-8-11(16)4-5-12(10)15/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)/t15-,21?/m1/s1
InChIKeyWWFMNWMFCUIQGZ-RBFZIWAESA-N
XLogP2.49
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (CID 175239283) is tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@]1(CC(=O)O)CCc2cc(F)ccc21.
What is the InChIKey of tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The InChIKey is WWFMNWMFCUIQGZ-RBFZIWAESA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-14(2,3)21(20)17-15(9-13(18)19)7-6-10-8-11(16)4-5-12(10)15/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)/t15-,21?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium has a molecular weight of 313.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-(carboxymethyl)-5-fluoro-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175239283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).