dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C18H21BrN2O6 — CID 166766568

IUPACdimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(Br)nc(OC[C@@H]3CCN3C=O)c(C)c2C1
InChIInChI=1S/C18H21BrN2O6/c1-10-12-6-18(16(23)25-2,17(24)26-3)7-13(12)14(19)20-15(10)27-8-11-4-5-21(11)9-22/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyOUPFIABZWPKABN-NSHDSACASA-N
MW441.28 g/mol
LogP1.19
Rot. Bonds6

About dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 166766568) has the molecular formula C18H21BrN2O6 and a molecular weight of 441.28 g/mol. Its IUPAC name is dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID166766568
Molecular FormulaC18H21BrN2O6
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Namedimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(Br)nc(OC[C@@H]3CCN3C=O)c(C)c2C1
InChIInChI=1S/C18H21BrN2O6/c1-10-12-6-18(16(23)25-2,17(24)26-3)7-13(12)14(19)20-15(10)27-8-11-4-5-21(11)9-22/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyOUPFIABZWPKABN-NSHDSACASA-N
XLogP1.19
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 166766568) is dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(Br)nc(OC[C@@H]3CCN3C=O)c(C)c2C1.
What is the InChIKey of dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is OUPFIABZWPKABN-NSHDSACASA-N. The full InChI is InChI=1S/C18H21BrN2O6/c1-10-12-6-18(16(23)25-2,17(24)26-3)7-13(12)14(19)20-15(10)27-8-11-4-5-21(11)9-22/h9,11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 441.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-bromo-3-[[(2S)-1-formylazetidin-2-yl]methoxy]-4-methyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 166766568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).