1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate

C25H27FN4O5 — CID 130221668

IUPAC1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-23(32)29-11-12-30(24(33)34-16-17-7-5-4-6-8-17)21(15-29)22(31)28-19-10-9-18(14-27)20(26)13-19/h4-10,13,21H,11-12,15-16H2,1-3H3,(H,28,31)
InChIKeyRQVDOPYJVJSYMV-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.89
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 130221668) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
PubChem CID130221668
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-23(32)29-11-12-30(24(33)34-16-17-7-5-4-6-8-17)21(15-29)22(31)28-19-10-9-18(14-27)20(26)13-19/h4-10,13,21H,11-12,15-16H2,1-3H3,(H,28,31)
InChIKeyRQVDOPYJVJSYMV-UHFFFAOYSA-N
XLogP3.89
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate (CID 130221668) is 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is RQVDOPYJVJSYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-25(2,3)35-23(32)29-11-12-30(24(33)34-16-17-7-5-4-6-8-17)21(15-29)22(31)28-19-10-9-18(14-27)20(26)13-19/h4-10,13,21H,11-12,15-16H2,1-3H3,(H,28,31).
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 130221668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).