1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate

C12H22N2O4 — CID 86325147

IUPAC1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CNCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-8-9(14)10(15)17-4/h9,13H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyGKLMJKMPXLLQQA-VIFPVBQESA-N
MW258.32 g/mol
LogP0.76
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate (PubChem CID 86325147) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
PubChem CID86325147
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CNCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-8-9(14)10(15)17-4/h9,13H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyGKLMJKMPXLLQQA-VIFPVBQESA-N
XLogP0.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate
CID 67976605
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654626
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
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 5-O-methyl 3,3-dimethyl-1,3-azasilolidine-1,5-dicarboxylate
CID 85248502
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate (CID 86325147) is 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate is COC(=O)[C@@H]1CNCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate?
The InChIKey is GKLMJKMPXLLQQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-8-9(14)10(15)17-4/h9,13H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate is sourced from PubChem (CID 86325147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).