tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate

C19H22FN3O4S — CID 70915925

IUPACtert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc([N+](=O)[O-])ccc2F)C2=C(CCC2)S1
InChIInChI=1S/C19H22FN3O4S/c1-18(2,3)27-17(24)21-16-22-19(4,12-6-5-7-15(12)28-16)13-10-11(23(25)26)8-9-14(13)20/h8-10H,5-7H2,1-4H3,(H,21,22,24)
InChIKeyOXNOADMDSSLSFI-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate

tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate (PubChem CID 70915925) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
PubChem CID70915925
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Nametert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc([N+](=O)[O-])ccc2F)C2=C(CCC2)S1
InChIInChI=1S/C19H22FN3O4S/c1-18(2,3)27-17(24)21-16-22-19(4,12-6-5-7-15(12)28-16)13-10-11(23(25)26)8-9-14(13)20/h8-10H,5-7H2,1-4H3,(H,21,22,24)
InChIKeyOXNOADMDSSLSFI-UHFFFAOYSA-N
XLogP5.01
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate
CID 118281852
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70849419
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-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-[(4aR,8aS)-8a-(2-methyl-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58406050
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate (CID 70915925) is tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2cc([N+](=O)[O-])ccc2F)C2=C(CCC2)S1.
What is the InChIKey of tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate?
The InChIKey is OXNOADMDSSLSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-18(2,3)27-17(24)21-16-22-19(4,12-6-5-7-15(12)28-16)13-10-11(23(25)26)8-9-14(13)20/h8-10H,5-7H2,1-4H3,(H,21,22,24).
What are the key properties of tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 70915925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).