1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate

C17H30N2O6 — CID 57362699

IUPAC1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-9-8-10-19(12(11-18)13(20)23-7)15(22)25-17(4,5)6/h12H,8-11H2,1-7H3
InChIKeyMSEZMIUXSKNYKZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.41
Rot. Bonds1

About 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate (PubChem CID 57362699) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
PubChem CID57362699
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-9-8-10-19(12(11-18)13(20)23-7)15(22)25-17(4,5)6/h12H,8-11H2,1-7H3
InChIKeyMSEZMIUXSKNYKZ-UHFFFAOYSA-N
XLogP2.41
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
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
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
CID 86325147
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate (CID 57362699) is 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate?
The InChIKey is MSEZMIUXSKNYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-9-8-10-19(12(11-18)13(20)23-7)15(22)25-17(4,5)6/h12H,8-11H2,1-7H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate is sourced from PubChem (CID 57362699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).