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

C21H37N3O3 — CID 123972083

IUPACethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4C(C)CCNC4O)CC3)C2)C1
InChIInChI=1S/C21H37N3O3/c1-3-27-20(26)24-11-7-21(14-24)12-17(13-21)23-9-5-16(6-10-23)18-15(2)4-8-22-19(18)25/h15-19,22,25H,3-14H2,1-2H3
InChIKeyDQRYRPDRPARNLC-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.27
Rot. Bonds3

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

ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 123972083) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID123972083
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Nameethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4C(C)CCNC4O)CC3)C2)C1
InChIInChI=1S/C21H37N3O3/c1-3-27-20(26)24-11-7-21(14-24)12-17(13-21)23-9-5-16(6-10-23)18-15(2)4-8-22-19(18)25/h15-19,22,25H,3-14H2,1-2H3
InChIKeyDQRYRPDRPARNLC-UHFFFAOYSA-N
XLogP2.27
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 123972083) is ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(C4C(C)CCNC4O)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is DQRYRPDRPARNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-3-27-20(26)24-11-7-21(14-24)12-17(13-21)23-9-5-16(6-10-23)18-15(2)4-8-22-19(18)25/h15-19,22,25H,3-14H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 379.55 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 123972083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).