1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate

C20H26N2O5 — CID 71885876

IUPAC1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)N2CCCC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O5/c1-14(15-6-7-17-18(11-15)26-13-25-17)27-19(23)16-5-4-10-22(12-16)20(24)21-8-2-3-9-21/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3
InChIKeyKQCMBIVOBZPTJA-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.95
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate

1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate (PubChem CID 71885876) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
PubChem CID71885876
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)N2CCCC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O5/c1-14(15-6-7-17-18(11-15)26-13-25-17)27-19(23)16-5-4-10-22(12-16)20(24)21-8-2-3-9-21/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3
InChIKeyKQCMBIVOBZPTJA-UHFFFAOYSA-N
XLogP2.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate (CID 71885876) is 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate is CC(OC(=O)C1CCCN(C(=O)N2CCCC2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The InChIKey is KQCMBIVOBZPTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14(15-6-7-17-18(11-15)26-13-25-17)27-19(23)16-5-4-10-22(12-16)20(24)21-8-2-3-9-21/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethyl 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 71885876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).