tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol

C50H66Cl2F2N12O9 — CID 158475178

About tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol

tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol (PubChem CID 158475178) has the molecular formula C50H66Cl2F2N12O9 and a molecular weight of 1088.05 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol
• PubChem CID: 158475178
• Molecular Formula: C50H66Cl2F2N12O9
• Molecular Weight: 1088.05 g/mol
• Exact Mass: 1086.44
• IUPAC Name: tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2[nH]cnc2n1.[C-]#[N+][C@]1(CC)/C(=C/F)[C@@H](n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C[C@@H]1C.[C-]#[N+][C@]1(CC)/C(=C/F)[C@H](O)C[C@@H]1C
• InChI: InChI=1S/C25H32ClFN6O4.C15H20ClN5O4.C10H14FNO/c1-10-25(28-9)14(2)11-16(15(25)12-27)32-13-29-17-18(26)30-20(31-19(17)32)33(21(34)36-23(3,4)5)22(35)37-24(6,7)8;1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-19-9(16)8-10(20-11)18-7-17-8;1-4-10(12-3)7(2)5-9(13)8(10)6-11/h12-14,16H,10-11H2,1-8H3;7H,1-6H3,(H,17,18,19,20);6-7,9,13H,4-5H2,1-2H3/b15-12+;;8-6+/t14-,16-,25-;;7-,9+,10-/m0.0/s1
• InChIKey: HGVQQEJDTVIQHI-CCKKEZNZSA-N
• XLogP: 12.65
• TPSA: 238.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.05
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol?

The IUPAC name of tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol (CID 158475178) is tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol.

What is the SMILES notation for tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol?

The canonical SMILES for tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2[nH]cnc2n1.[C-]#[N+][C@]1(CC)/C(=C/F)[C@@H](n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C[C@@H]1C.[C-]#[N+][C@]1(CC)/C(=C/F)[C@H](O)C[C@@H]1C.

What is the InChIKey of tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol?

The InChIKey is HGVQQEJDTVIQHI-CCKKEZNZSA-N. The full InChI is InChI=1S/C25H32ClFN6O4.C15H20ClN5O4.C10H14FNO/c1-10-25(28-9)14(2)11-16(15(25)12-27)32-13-29-17-18(26)30-20(31-19(17)32)33(21(34)36-23(3,4)5)22(35)37-24(6,7)8;1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-19-9(16)8-10(20-11)18-7-17-8;1-4-10(12-3)7(2)5-9(13)8(10)6-11/h12-14,16H,10-11H2,1-8H3;7H,1-6H3,(H,17,18,19,20);6-7,9,13H,4-5H2,1-2H3/b15-12+;;8-6+/t14-,16-,25-;;7-,9+,10-/m0.0/s1.

What are the key properties of tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol?

tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol has a molecular weight of 1088.05 g/mol, XLogP of 12.65, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol is sourced from PubChem (CID 158475178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).