tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C34H45FN8O6S — CID 176773908

About tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176773908) has the molecular formula C34H45FN8O6S and a molecular weight of 712.85 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 176773908
• Molecular Formula: C34H45FN8O6S
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.32
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Sc1ccc(F)cc1[N+](=O)[O-])c1ncnn21
• InChI: InChI=1S/C34H45FN8O6S/c1-21-14-39(24(15-38-10-11-48-18-22(38)2)16-40(21)32(45)49-33(3,4)5)17-29(44)41-19-34(6,7)30-26(41)13-28(31-36-20-37-42(30)31)50-27-9-8-23(35)12-25(27)43(46)47/h8-9,12-13,20-22,24H,10-11,14-19H2,1-7H3/t21-,22-,24+/m1/s1
• InChIKey: MFNODYCATGOVBX-AKFKNWHVSA-N
• XLogP: 4.58
• TPSA: 138.89 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 176773908) is tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Sc1ccc(F)cc1[N+](=O)[O-])c1ncnn21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is MFNODYCATGOVBX-AKFKNWHVSA-N. The full InChI is InChI=1S/C34H45FN8O6S/c1-21-14-39(24(15-38-10-11-48-18-22(38)2)16-40(21)32(45)49-33(3,4)5)17-29(44)41-19-34(6,7)30-26(41)13-28(31-36-20-37-42(30)31)50-27-9-8-23(35)12-25(27)43(46)47/h8-9,12-13,20-22,24H,10-11,14-19H2,1-7H3/t21-,22-,24+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 712.85 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[8-(4-fluoro-2-nitrophenyl)sulfanyl-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176773908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).