dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate

C14H22N2O6 — CID 177480250

IUPACdipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate
SMILESCCOC(=O)/C=C1/CN(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C14H22N2O6/c1-6-20-12(17)7-11-8-15(13(18)21-9(2)3)16(11)14(19)22-10(4)5/h7,9-10H,6,8H2,1-5H3/b11-7-
InChIKeyJBCBDXGJESMXQB-XFFZJAGNSA-N
MW314.34 g/mol
LogP2.06
Rot. Bonds4

About dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate

dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate (PubChem CID 177480250) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate
PubChem CID177480250
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namedipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate
SMILESCCOC(=O)/C=C1/CN(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C14H22N2O6/c1-6-20-12(17)7-11-8-15(13(18)21-9(2)3)16(11)14(19)22-10(4)5/h7,9-10H,6,8H2,1-5H3/b11-7-
InChIKeyJBCBDXGJESMXQB-XFFZJAGNSA-N
XLogP2.06
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819487
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819427
dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
CID 102432938
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929
ethyl (2E)-2-(5-oxo-1-propylpyrrolidin-2-ylidene)acetate
CID 13193714
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl (2S)-2-(2-methylpropyl)-3-oxoazetidine-1-carboxylate
CID 10703159
methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
CID 11289077
ethyl (2E)-2-[1-(4-chlorophenyl)pyrrolidin-2-ylidene]acetate
CID 11065361

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate (CID 177480250) is dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate is CCOC(=O)/C=C1/CN(C(=O)OC(C)C)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate?
The InChIKey is JBCBDXGJESMXQB-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-6-20-12(17)7-11-8-15(13(18)21-9(2)3)16(11)14(19)22-10(4)5/h7,9-10H,6,8H2,1-5H3/b11-7-.
What are the key properties of dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate?
dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate has a molecular weight of 314.34 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 dipropan-2-yl (3Z)-3-(2-ethoxy-2-oxoethylidene)diazetidine-1,2-dicarboxylate is sourced from PubChem (CID 177480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).