dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate

C22H22N2O6 — CID 10341495

IUPACdimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-29-21(27)17-13-14-18(22(28)30-2)24(20(26)16-11-7-4-8-12-16)23(17)19(25)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyIERDRDSYPRTECQ-ROUUACIJSA-N
MW410.43 g/mol
LogP2.06
Rot. Bonds4

About dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate

dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate (PubChem CID 10341495) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
PubChem CID10341495
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namedimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-29-21(27)17-13-14-18(22(28)30-2)24(20(26)16-11-7-4-8-12-16)23(17)19(25)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyIERDRDSYPRTECQ-ROUUACIJSA-N
XLogP2.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-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

dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
CID 53468019
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
6-O-ethyl 2-O-methyl 1-benzoyl-5-hydroxy-3,4-dihydro-2H-pyridine-2,6-dicarboxylate
CID 169410017
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate?
The IUPAC name of dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate (CID 10341495) is dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate?
The canonical SMILES for dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate?
The InChIKey is IERDRDSYPRTECQ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-29-21(27)17-13-14-18(22(28)30-2)24(20(26)16-11-7-4-8-12-16)23(17)19(25)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate?
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate is sourced from PubChem (CID 10341495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).