3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid

C20H21N5O2 — CID 56870112

IUPAC3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCN(c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C20H21N5O2/c26-18(27)20(14-16-8-3-1-4-9-16)12-7-13-24(15-20)19-21-22-23-25(19)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,26,27)
InChIKeyDQBNFYDIHHWMJB-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.58
Rot. Bonds5

About 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid

3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid (PubChem CID 56870112) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid
PubChem CID56870112
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCN(c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C20H21N5O2/c26-18(27)20(14-16-8-3-1-4-9-16)12-7-13-24(15-20)19-21-22-23-25(19)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,26,27)
InChIKeyDQBNFYDIHHWMJB-UHFFFAOYSA-N
XLogP2.58
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid (CID 56870112) is 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid is O=C(O)C1(Cc2ccccc2)CCCN(c2nnnn2-c2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid?
The InChIKey is DQBNFYDIHHWMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-18(27)20(14-16-8-3-1-4-9-16)12-7-13-24(15-20)19-21-22-23-25(19)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,26,27).
What are the key properties of 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid?
3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1-phenyltetrazol-5-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56870112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).