tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate

C29H37FN2O4S — CID 69274000

IUPACtert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C1=C(c2ccc(F)cc2)S(=O)(=O)NC12CCCCC2
InChIInChI=1S/C29H37FN2O4S/c1-5-32(27(33)36-28(2,3)4)24(20-21-12-8-6-9-13-21)25-26(22-14-16-23(30)17-15-22)37(34,35)31-29(25)18-10-7-11-19-29/h6,8-9,12-17,24,31H,5,7,10-11,18-20H2,1-4H3
InChIKeyQVHJWGKKDZQZJM-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate

tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate (PubChem CID 69274000) has the molecular formula C29H37FN2O4S and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate
PubChem CID69274000
Molecular FormulaC29H37FN2O4S
Molecular Weight528.69 g/mol
Exact Mass528.25
IUPAC Nametert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C1=C(c2ccc(F)cc2)S(=O)(=O)NC12CCCCC2
InChIInChI=1S/C29H37FN2O4S/c1-5-32(27(33)36-28(2,3)4)24(20-21-12-8-6-9-13-21)25-26(22-14-16-23(30)17-15-22)37(34,35)31-29(25)18-10-7-11-19-29/h6,8-9,12-17,24,31H,5,7,10-11,18-20H2,1-4H3
InChIKeyQVHJWGKKDZQZJM-UHFFFAOYSA-N
XLogP6.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate (CID 69274000) is tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate is CCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C1=C(c2ccc(F)cc2)S(=O)(=O)NC12CCCCC2.
What is the InChIKey of tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate?
The InChIKey is QVHJWGKKDZQZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O4S/c1-5-32(27(33)36-28(2,3)4)24(20-21-12-8-6-9-13-21)25-26(22-14-16-23(30)17-15-22)37(34,35)31-29(25)18-10-7-11-19-29/h6,8-9,12-17,24,31H,5,7,10-11,18-20H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate?
tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 69274000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).