1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate

C21H31N3O5 — CID 21059984

IUPAC1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESCC(C)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-15(2)22-18(25)17-13-23(19(26)29-21(3,4)5)11-12-24(17)20(27)28-14-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3,(H,22,25)
InChIKeyLCWJQNNPXIVYGE-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.77
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate (PubChem CID 21059984) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
PubChem CID21059984
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESCC(C)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-15(2)22-18(25)17-13-23(19(26)29-21(3,4)5)11-12-24(17)20(27)28-14-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3,(H,22,25)
InChIKeyLCWJQNNPXIVYGE-UHFFFAOYSA-N
XLogP2.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
CID 86757593
1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 130221668
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate (CID 21059984) is 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate is CC(C)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate?
The InChIKey is LCWJQNNPXIVYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-15(2)22-18(25)17-13-23(19(26)29-21(3,4)5)11-12-24(17)20(27)28-14-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3,(H,22,25).
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 21059984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).