tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate

C19H24FN3O4S — CID 163742586

IUPACtert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@@]2(C)CS1
InChIInChI=1S/C19H24FN3O4S/c1-17(2,3)27-16(24)21-15-22-19(9-5-8-18(19,4)11-28-15)13-10-12(23(25)26)6-7-14(13)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,21,22,24)/t18-,19+/m0/s1
InChIKeyLJBMVSHZTHHLCG-RBUKOAKNSA-N
MW409.48 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate (PubChem CID 163742586) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
PubChem CID163742586
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Nametert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@@]2(C)CS1
InChIInChI=1S/C19H24FN3O4S/c1-17(2,3)27-16(24)21-15-22-19(9-5-8-18(19,4)11-28-15)13-10-12(23(25)26)6-7-14(13)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,21,22,24)/t18-,19+/m0/s1
InChIKeyLJBMVSHZTHHLCG-RBUKOAKNSA-N
XLogP4.75
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.75
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'}

Analyze tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
CID 70915925
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-[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-[(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-[(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-[(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-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@@]2(C)CS1.
What is the InChIKey of tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
The InChIKey is LJBMVSHZTHHLCG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-17(2,3)27-16(24)21-15-22-19(9-5-8-18(19,4)11-28-15)13-10-12(23(25)26)6-7-14(13)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,21,22,24)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 163742586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).