dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate

C19H18N4O6 — CID 576688

IUPACdimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N(C(=O)Nc2ccccc2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O6/c1-28-15(24)19(16(25)29-2)22(17(26)20-13-9-5-3-6-10-13)23(19)18(27)21-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,20,26)(H,21,27)
InChIKeyFIZPGOPSZGIJPJ-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.03
Rot. Bonds4

About dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate

dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate (PubChem CID 576688) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate
PubChem CID576688
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namedimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N(C(=O)Nc2ccccc2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O6/c1-28-15(24)19(16(25)29-2)22(17(26)20-13-9-5-3-6-10-13)23(19)18(27)21-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,20,26)(H,21,27)
InChIKeyFIZPGOPSZGIJPJ-UHFFFAOYSA-N
XLogP2.03
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867
tetrakis[2,2,6,6-tetramethyl-1-(phenylcarbamoyl)piperidin-4-yl] silicate
CID 88736179
CID 68594224
CID 68594224
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
cobalt;N-phenylacetamide
CID 158689050
2-methoxysulfanyl-N-phenylacetamide
CID 67646949
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
(2S,3R)-N,2,3-triphenylaziridine-1-carboxamide
CID 131874554
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate?
The IUPAC name of dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate (CID 576688) is dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)N(C(=O)Nc2ccccc2)N1C(=O)Nc1ccccc1.
What is the InChIKey of dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate?
The InChIKey is FIZPGOPSZGIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-28-15(24)19(16(25)29-2)22(17(26)20-13-9-5-3-6-10-13)23(19)18(27)21-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,20,26)(H,21,27).
What are the key properties of dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate?
dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate has a molecular weight of 398.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate is sourced from PubChem (CID 576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).