tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate

C30H36FN3O7S — CID 18542644

IUPACtert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C30H36FN3O7S/c1-5-39-28(35)21-42(37,38)34(15-7-10-22-8-6-9-23(18-22)20-32)24-11-12-27(26(31)19-24)40-25-13-16-33(17-14-25)29(36)41-30(2,3)4/h6-12,18-19,25H,5,13-17,21H2,1-4H3/b10-7+
InChIKeyVNGUKWFNPGSFDY-JXMROGBWSA-N
MW601.70 g/mol
LogP4.89
Rot. Bonds10

About tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 18542644) has the molecular formula C30H36FN3O7S and a molecular weight of 601.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate
PubChem CID18542644
Molecular FormulaC30H36FN3O7S
Molecular Weight601.70 g/mol
Exact Mass601.23
IUPAC Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C30H36FN3O7S/c1-5-39-28(35)21-42(37,38)34(15-7-10-22-8-6-9-23(18-22)20-32)24-11-12-27(26(31)19-24)40-25-13-16-33(17-14-25)29(36)41-30(2,3)4/h6-12,18-19,25H,5,13-17,21H2,1-4H3/b10-7+
InChIKeyVNGUKWFNPGSFDY-JXMROGBWSA-N
XLogP4.89
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate (CID 18542644) is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is VNGUKWFNPGSFDY-JXMROGBWSA-N. The full InChI is InChI=1S/C30H36FN3O7S/c1-5-39-28(35)21-42(37,38)34(15-7-10-22-8-6-9-23(18-22)20-32)24-11-12-27(26(31)19-24)40-25-13-16-33(17-14-25)29(36)41-30(2,3)4/h6-12,18-19,25H,5,13-17,21H2,1-4H3/b10-7+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18542644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).