dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C16H15ClN2O4 — CID 14623614

IUPACdimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)nc2)n2c1CCC2
InChIInChI=1S/C16H15ClN2O4/c1-22-15(20)12-10-4-3-7-19(10)14(13(12)16(21)23-2)9-5-6-11(17)18-8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQHVBYAGQFALBRI-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.72
Rot. Bonds3

About dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 14623614) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID14623614
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Namedimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)nc2)n2c1CCC2
InChIInChI=1S/C16H15ClN2O4/c1-22-15(20)12-10-4-3-7-19(10)14(13(12)16(21)23-2)9-5-6-11(17)18-8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQHVBYAGQFALBRI-UHFFFAOYSA-N
XLogP2.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 14623614) is dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)nc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is QHVBYAGQFALBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-22-15(20)12-10-4-3-7-19(10)14(13(12)16(21)23-2)9-5-6-11(17)18-8-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 334.76 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 14623614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).