ditert-butyl 2-formylpiperazine-1,4-dicarboxylate

C15H26N2O5 — CID 22710902

IUPACditert-butyl 2-formylpiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C=O)C1
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyBYGMEAQCXLANNP-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.04
Rot. Bonds1

About ditert-butyl 2-formylpiperazine-1,4-dicarboxylate

ditert-butyl 2-formylpiperazine-1,4-dicarboxylate (PubChem CID 22710902) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ditert-butyl 2-formylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-formylpiperazine-1,4-dicarboxylate
PubChem CID22710902
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameditert-butyl 2-formylpiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C=O)C1
InChIInChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyBYGMEAQCXLANNP-UHFFFAOYSA-N
XLogP2.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-Di-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
CID 22458573
(S)-1-tert-butyl 3-methyl 4-acetylpiperazine-1,3-dicarboxylate
CID 118252900
Tert-butyl 4-[2-[acetyl(methyl)amino]acetyl]-2,3,5-trimethylpiperazine-1-carboxylate
CID 132310076
tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 162467100
Tert-butyl 4-tert-butyl-2-formylpiperazine-1-carboxylate
CID 101516249
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
tert-butyl (2R)-4-tert-butyl-2-formylpiperazine-1-carboxylate
CID 162407799
1-O-tert-butyl 3-O-methyl 4-acetylpiperazine-1,3-dicarboxylate
CID 11822245
Tert-butyl 4-(2,2-dimethyl-3-oxopropyl)piperazine-1-carboxylate
CID 15718280
Tert-butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 16737781
tert-butyl N-methyl-N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamate
CID 19753961
1,4-Bis(tert-butoxycarbonyl)-2-formylmethylpiperazine
CID 22710018

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-formylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-formylpiperazine-1,4-dicarboxylate (CID 22710902) is ditert-butyl 2-formylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-formylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-formylpiperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C=O)C1.
What is the InChIKey of ditert-butyl 2-formylpiperazine-1,4-dicarboxylate?
The InChIKey is BYGMEAQCXLANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 2-formylpiperazine-1,4-dicarboxylate?
ditert-butyl 2-formylpiperazine-1,4-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-formylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 22710902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).