1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate

C19H26N2O5 — CID 156708966

IUPAC1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)N(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C19H26N2O5/c1-18(2,3)26-16(23)20-13-19(4,5)21(11-15(20)22)17(24)25-12-14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3
InChIKeyLFWRPYLDFMLEDN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.18
Rot. Bonds2

About 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate (PubChem CID 156708966) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
PubChem CID156708966
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)N(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C19H26N2O5/c1-18(2,3)26-16(23)20-13-19(4,5)21(11-15(20)22)17(24)25-12-14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3
InChIKeyLFWRPYLDFMLEDN-UHFFFAOYSA-N
XLogP3.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(4-tert-butylphenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 69499667
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
benzyl 4-[4-(1-hydroxycyclobutyl)phenyl]-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 90835610
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
6-O-benzyl 2-O-tert-butyl 8-oxo-2,6,9-triazaspiro[4.5]decane-2,6-dicarboxylate
CID 71305336
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate (CID 156708966) is 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CC(C)(C)N(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate?
The InChIKey is LFWRPYLDFMLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-18(2,3)26-16(23)20-13-19(4,5)21(11-15(20)22)17(24)25-12-14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate is sourced from PubChem (CID 156708966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).