ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H33N3O4 — CID 151128532

IUPACethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(N3CCCCC3=O)CC1)C2
InChIInChI=1S/C20H33N3O4/c1-2-27-20(25)23-17-11-16(12-18(23)14-26-13-17)21-9-6-15(7-10-21)22-8-4-3-5-19(22)24/h15-18H,2-14H2,1H3
InChIKeyMTSCQCYMOJHZFC-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.85
Rot. Bonds3

About ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 151128532) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID151128532
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nameethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(N3CCCCC3=O)CC1)C2
InChIInChI=1S/C20H33N3O4/c1-2-27-20(25)23-17-11-16(12-18(23)14-26-13-17)21-9-6-15(7-10-21)22-8-4-3-5-19(22)24/h15-18H,2-14H2,1H3
InChIKeyMTSCQCYMOJHZFC-UHFFFAOYSA-N
XLogP1.85
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 151128532) is ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2COCC1CC(N1CCC(N3CCCCC3=O)CC1)C2.
What is the InChIKey of ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MTSCQCYMOJHZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-2-27-20(25)23-17-11-16(12-18(23)14-26-13-17)21-9-6-15(7-10-21)22-8-4-3-5-19(22)24/h15-18H,2-14H2,1H3.
What are the key properties of ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 151128532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).