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

C21H28N2O7 — CID 166759547

IUPAC1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid
SMILESCc1nc(OCC2CN(C(=O)OC(C)(C)C)C2)c(C)c2c1CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C21H28N2O7/c1-11-14-6-21(17(24)25,18(26)27)7-15(14)12(2)22-16(11)29-10-13-8-23(9-13)19(28)30-20(3,4)5/h13H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyFGACFAFSENMHQE-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.20
Rot. Bonds5

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

1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid (PubChem CID 166759547) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid
PubChem CID166759547
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid
SMILESCc1nc(OCC2CN(C(=O)OC(C)(C)C)C2)c(C)c2c1CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C21H28N2O7/c1-11-14-6-21(17(24)25,18(26)27)7-15(14)12(2)22-16(11)29-10-13-8-23(9-13)19(28)30-20(3,4)5/h13H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyFGACFAFSENMHQE-UHFFFAOYSA-N
XLogP2.20
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
CID 163713387
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid?
The IUPAC name of 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) is 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid.
What is the SMILES notation for 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid?
The canonical SMILES for 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid is Cc1nc(OCC2CN(C(=O)OC(C)(C)C)C2)c(C)c2c1CC(C(=O)O)(C(=O)O)C2.
What is the InChIKey of 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid?
The InChIKey is FGACFAFSENMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-11-14-6-21(17(24)25,18(26)27)7-15(14)12(2)22-16(11)29-10-13-8-23(9-13)19(28)30-20(3,4)5/h13H,6-10H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid?
1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylic acid is sourced from PubChem (CID 166759547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).