ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate

C17H31N3O6 — CID 90099640

IUPACditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESCOCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(22)19-8-9-20(15(23)26-17(4,5)6)12(10-19)13(21)18-11-24-7/h12H,8-11H2,1-7H3,(H,18,21)/t12-/m1/s1
InChIKeyJEHITEJDPDOTEW-GFCCVEGCSA-N
MW373.45 g/mol
LogP1.56
Rot. Bonds3

About ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate

ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate (PubChem CID 90099640) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
PubChem CID90099640
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Nameditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESCOCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(22)19-8-9-20(15(23)26-17(4,5)6)12(10-19)13(21)18-11-24-7/h12H,8-11H2,1-7H3,(H,18,21)/t12-/m1/s1
InChIKeyJEHITEJDPDOTEW-GFCCVEGCSA-N
XLogP1.56
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
CID 142189505
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
CID 160902962

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate (CID 90099640) is ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate is COCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate?
The InChIKey is JEHITEJDPDOTEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-16(2,3)25-14(22)19-8-9-20(15(23)26-17(4,5)6)12(10-19)13(21)18-11-24-7/h12H,8-11H2,1-7H3,(H,18,21)/t12-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate?
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 90099640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).