ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate

C20H33N3O3 — CID 102555520

IUPACethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2CC3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C20H33N3O3/c1-2-26-20(25)22-5-3-17(4-6-22)21-19(24)13-23-12-16-8-14-7-15(9-16)11-18(23)10-14/h14-18H,2-13H2,1H3,(H,21,24)
InChIKeyVUKWWNJYEROUHM-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.23
Rot. Bonds4

About ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 102555520) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID102555520
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nameethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2CC3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C20H33N3O3/c1-2-26-20(25)22-5-3-17(4-6-22)21-19(24)13-23-12-16-8-14-7-15(9-16)11-18(23)10-14/h14-18H,2-13H2,1H3,(H,21,24)
InChIKeyVUKWWNJYEROUHM-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate (CID 102555520) is ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN2CC3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is VUKWWNJYEROUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-2-26-20(25)22-5-3-17(4-6-22)21-19(24)13-23-12-16-8-14-7-15(9-16)11-18(23)10-14/h14-18H,2-13H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 102555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).