tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate

C27H43FN2O5S — CID 24879870

About tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate

tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate (PubChem CID 24879870) has the molecular formula C27H43FN2O5S and a molecular weight of 526.72 g/mol. Its IUPAC name is tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate
• PubChem CID: 24879870
• Molecular Formula: C27H43FN2O5S
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.29
• IUPAC Name: tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate
• SMILES: C=C(C)C[C@H](/C=C(\F)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C27H43FN2O5S/c1-16(2)12-18(13-20(28)22(17(3)4)29-24(32)35-25(5,6)7)23(31)30-21-14-19-10-11-27(21,26(19,8)9)15-36(30,33)34/h13,17-19,21-22H,1,10-12,14-15H2,2-9H3,(H,29,32)/b20-13-/t18-,19-,21-,22+,27-/m1/s1
• InChIKey: IMPPIYSTLJNYEY-MBONJELGSA-N
• XLogP: 5.34
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate (CID 24879870) is tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate is C=C(C)C[C@H](/C=C(\F)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate?

The InChIKey is IMPPIYSTLJNYEY-MBONJELGSA-N. The full InChI is InChI=1S/C27H43FN2O5S/c1-16(2)12-18(13-20(28)22(17(3)4)29-24(32)35-25(5,6)7)23(31)30-21-14-19-10-11-27(21,26(19,8)9)15-36(30,33)34/h13,17-19,21-22H,1,10-12,14-15H2,2-9H3,(H,29,32)/b20-13-/t18-,19-,21-,22+,27-/m1/s1.

What are the key properties of tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate?

tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate has a molecular weight of 526.72 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate is sourced from PubChem (CID 24879870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).