tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate

C36H47FN6O8 — CID 159668373

IUPACtert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cc1C#N.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N
InChIInChI=1S/C18H23N3O4.C9H6FNO2.C9H18N2O2/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-13-9(12)8-3-2-7(10)4-6(8)5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11H,7-10H2,1-4H3;2-4H,1H3;10H,4-7H2,1-3H3
InChIKeyMTRYVFFZXBYFDV-UHFFFAOYSA-N
MW710.80 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate

tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate (PubChem CID 159668373) has the molecular formula C36H47FN6O8 and a molecular weight of 710.80 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate
PubChem CID159668373
Molecular FormulaC36H47FN6O8
Molecular Weight710.80 g/mol
Exact Mass710.34
IUPAC Nametert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cc1C#N.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N
InChIInChI=1S/C18H23N3O4.C9H6FNO2.C9H18N2O2/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-13-9(12)8-3-2-7(10)4-6(8)5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11H,7-10H2,1-4H3;2-4H,1H3;10H,4-7H2,1-3H3
InChIKeyMTRYVFFZXBYFDV-UHFFFAOYSA-N
XLogP4.71
TPSA174.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 42269213
CID 71794211
CID 71794211
CID 177377854
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CID 20970576
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CID 156317971
CID 156317971
CID 156318100
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CID 18578330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate?
The IUPAC name of tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate (CID 159668373) is tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate?
The canonical SMILES for tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cc1C#N.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N.
What is the InChIKey of tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate?
The InChIKey is MTRYVFFZXBYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C9H6FNO2.C9H18N2O2/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19;1-13-9(12)8-3-2-7(10)4-6(8)5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,11H,7-10H2,1-4H3;2-4H,1H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate?
tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate has a molecular weight of 710.80 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-4-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 2-cyano-4-fluorobenzoate is sourced from PubChem (CID 159668373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).