tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane

C58H79Cl2F12N7O9 — CID 158658975

About tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane

tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane (PubChem CID 158658975) has the molecular formula C58H79Cl2F12N7O9 and a molecular weight of 1317.19 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
• PubChem CID: 158658975
• Molecular Formula: C58H79Cl2F12N7O9
• Molecular Weight: 1317.19 g/mol
• Exact Mass: 1315.51
• IUPAC Name: tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2C=O)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1
• InChI: InChI=1S/C28H37ClF6N4O4.C16H21ClN2O3.C13H17F6NO2.CH4/c1-25(2,3)43-24(41)38-15-13-36(14-16-38)21-17-20(29)6-5-19(21)18-39-10-4-7-26(39)8-11-37(12-9-26)23(40)42-22(27(30,31)32)28(33,34)35;1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-10-13(17)5-4-12(14)11-20;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11;/h5-6,17,22H,4,7-16,18H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;9H,1-8H2;1H4
• InChIKey: ICMXCGZRNGXZAD-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 144.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.19
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The IUPAC name of tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane (CID 158658975) is tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane.

What is the SMILES notation for tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The canonical SMILES for tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2C=O)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1.

What is the InChIKey of tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

The InChIKey is ICMXCGZRNGXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClF6N4O4.C16H21ClN2O3.C13H17F6NO2.CH4/c1-25(2,3)43-24(41)38-15-13-36(14-16-38)21-17-20(29)6-5-19(21)18-39-10-4-7-26(39)8-11-37(12-9-26)23(40)42-22(27(30,31)32)28(33,34)35;1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-10-13(17)5-4-12(14)11-20;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11;/h5-6,17,22H,4,7-16,18H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;9H,1-8H2;1H4.

What are the key properties of tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane?

tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane has a molecular weight of 1317.19 g/mol, XLogP of 14.58, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane is sourced from PubChem (CID 158658975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).