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

C18H25FN4O4S — CID 129201651

About 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

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 (PubChem CID 129201651) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129201651
• Molecular Formula: C18H25FN4O4S
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.16
• IUPAC Name: 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
• SMILES: CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3cc(N)ccc3F)CCC[C@H]2S1(=O)=O
• InChI: InChI=1S/C18H25FN4O4S/c1-17(2,3)27-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)28(25,26)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24)/t14-,18-/m1/s1
• InChIKey: QLKWUHPJSGVTDB-RDTXWAMCSA-N
• XLogP: 2.31
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(c3cc(N)ccc3F)CCC[C@H]2S1(=O)=O.

What is the InChIKey of 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?

The InChIKey is QLKWUHPJSGVTDB-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25FN4O4S/c1-17(2,3)27-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)28(25,26)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24)/t14-,18-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 412.49 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 129201651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).