tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium

C17H24FN3O3S — CID 175178180

IUPACtert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1cc(F)ccc1N1CC[C@@H](COC(N)=O)C1
InChIInChI=1S/C17H24FN3O3S/c1-17(2,3)25(23)20-9-13-8-14(18)4-5-15(13)21-7-6-12(10-21)11-24-16(19)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,19,22)/t12-,25?/m1/s1
InChIKeySUOVHHIZBNQQEX-KAZICMLHSA-N
MW369.46 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium

tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium (PubChem CID 175178180) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium
PubChem CID175178180
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Nametert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1cc(F)ccc1N1CC[C@@H](COC(N)=O)C1
InChIInChI=1S/C17H24FN3O3S/c1-17(2,3)25(23)20-9-13-8-14(18)4-5-15(13)21-7-6-12(10-21)11-24-16(19)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,19,22)/t12-,25?/m1/s1
InChIKeySUOVHHIZBNQQEX-KAZICMLHSA-N
XLogP2.63
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium (CID 175178180) is tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=Cc1cc(F)ccc1N1CC[C@@H](COC(N)=O)C1.
What is the InChIKey of tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium?
The InChIKey is SUOVHHIZBNQQEX-KAZICMLHSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-17(2,3)25(23)20-9-13-8-14(18)4-5-15(13)21-7-6-12(10-21)11-24-16(19)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,19,22)/t12-,25?/m1/s1.
What are the key properties of tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium?
tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium has a molecular weight of 369.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 175178180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).