ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H31N3O3 — CID 155552304

IUPACethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4ncccc4OC)CC3)C2)C1
InChIInChI=1S/C21H31N3O3/c1-3-27-20(25)24-12-8-21(15-24)13-17(14-21)23-10-6-16(7-11-23)19-18(26-2)5-4-9-22-19/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3
InChIKeyBLWDTUMJQJGQSU-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 155552304) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID155552304
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4ncccc4OC)CC3)C2)C1
InChIInChI=1S/C21H31N3O3/c1-3-27-20(25)24-12-8-21(15-24)13-17(14-21)23-10-6-16(7-11-23)19-18(26-2)5-4-9-22-19/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3
InChIKeyBLWDTUMJQJGQSU-UHFFFAOYSA-N
XLogP3.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 155552304) is ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(c4ncccc4OC)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is BLWDTUMJQJGQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-27-20(25)24-12-8-21(15-24)13-17(14-21)23-10-6-16(7-11-23)19-18(26-2)5-4-9-22-19/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 155552304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).