tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate

C19H26FN3O4S — CID 86715817

IUPACtert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C19H26FN3O4S/c1-17(2,3)27-16(24)22-15-19(8-5-9-19)28(25,26)11-18(4,23-15)13-10-12(21)6-7-14(13)20/h6-7,10H,5,8-9,11,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyPICRGFOKOWXUIE-SFHVURJKSA-N
MW411.50 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate

tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate (PubChem CID 86715817) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
PubChem CID86715817
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Nametert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C19H26FN3O4S/c1-17(2,3)27-16(24)22-15-19(8-5-9-19)28(25,26)11-18(4,23-15)13-10-12(21)6-7-14(13)20/h6-7,10H,5,8-9,11,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyPICRGFOKOWXUIE-SFHVURJKSA-N
XLogP2.90
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 118568275
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
tert-butyl N-[(7S)-7-(3-chloro-5-ethynylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 90287182
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
tert-butyl N-[(7S)-7-[3-chloro-5-(2-iodosulfanylethynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 144538938
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate (CID 86715817) is tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ccc2F)CS(=O)(=O)C12CCC2.
What is the InChIKey of tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?
The InChIKey is PICRGFOKOWXUIE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-17(2,3)27-16(24)22-15-19(8-5-9-19)28(25,26)11-18(4,23-15)13-10-12(21)6-7-14(13)20/h6-7,10H,5,8-9,11,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate is sourced from PubChem (CID 86715817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).