ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate

C15H25N7O3 — CID 42401938

IUPACethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCCC2)CC1
InChIInChI=1S/C15H25N7O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)12-22-13(16-17-18-22)11-19-5-3-4-6-19/h2-12H2,1H3
InChIKeyDIGQYLFKDZGSGQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP-0.43
Rot. Bonds5

About ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 42401938) has the molecular formula C15H25N7O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID42401938
Molecular FormulaC15H25N7O3
Molecular Weight351.41 g/mol
Exact Mass351.20
IUPAC Nameethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCCC2)CC1
InChIInChI=1S/C15H25N7O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)12-22-13(16-17-18-22)11-19-5-3-4-6-19/h2-12H2,1H3
InChIKeyDIGQYLFKDZGSGQ-UHFFFAOYSA-N
XLogP-0.43
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 42401938) is ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCCC2)CC1.
What is the InChIKey of ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is DIGQYLFKDZGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)12-22-13(16-17-18-22)11-19-5-3-4-6-19/h2-12H2,1H3.
What are the key properties of ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42401938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).