dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C23H32N2O7 — CID 156861996

IUPACdimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc(OCC3CN(C(=O)OC(C)(C)C)C3)c(C)c2C1
InChIInChI=1S/C23H32N2O7/c1-13-16-8-23(19(26)29-6,20(27)30-7)9-17(16)14(2)24-18(13)31-12-15-10-25(11-15)21(28)32-22(3,4)5/h15H,8-12H2,1-7H3
InChIKeyLFFUMDCTHNTCGR-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.38
Rot. Bonds5

About dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 156861996) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID156861996
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Namedimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc(OCC3CN(C(=O)OC(C)(C)C)C3)c(C)c2C1
InChIInChI=1S/C23H32N2O7/c1-13-16-8-23(19(26)29-6,20(27)30-7)9-17(16)14(2)24-18(13)31-12-15-10-25(11-15)21(28)32-22(3,4)5/h15H,8-12H2,1-7H3
InChIKeyLFFUMDCTHNTCGR-UHFFFAOYSA-N
XLogP2.38
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate with MolForge

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Related Compounds

1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid
CID 166759547
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 166766568
3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
CID 71270165
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 156861996) is dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C)nc(OCC3CN(C(=O)OC(C)(C)C)C3)c(C)c2C1.
What is the InChIKey of dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is LFFUMDCTHNTCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-13-16-8-23(19(26)29-6,20(27)30-7)9-17(16)14(2)24-18(13)31-12-15-10-25(11-15)21(28)32-22(3,4)5/h15H,8-12H2,1-7H3.
What are the key properties of dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 156861996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).