ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

C18H25N5O2 — CID 24969906

IUPACethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(n3nnc4ccccc43)CC2)C1
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)19-20-23/h3-6,14-15H,2,7-13H2,1H3
InChIKeyCQQOKEJUCXUWAA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.30
Rot. Bonds3

About ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 24969906) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID24969906
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(n3nnc4ccccc43)CC2)C1
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)19-20-23/h3-6,14-15H,2,7-13H2,1H3
InChIKeyCQQOKEJUCXUWAA-UHFFFAOYSA-N
XLogP2.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (CID 24969906) is ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(n3nnc4ccccc43)CC2)C1.
What is the InChIKey of ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is CQQOKEJUCXUWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-25-18(24)22-12-9-15(13-22)21-10-7-14(8-11-21)23-17-6-4-3-5-16(17)19-20-23/h3-6,14-15H,2,7-13H2,1H3.
What are the key properties of ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(benzotriazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24969906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).