propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate

C22H25N5O3 — CID 143981442

IUPACpropan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3cccc(-n4cnnn4)c3)cc2)CC1
InChIInChI=1S/C22H25N5O3/c1-16(2)29-22(28)26-12-10-21(11-13-26)30-20-8-6-17(7-9-20)18-4-3-5-19(14-18)27-15-23-24-25-27/h3-9,14-16,21H,10-13H2,1-2H3
InChIKeyHVFLOOKZECCXII-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.72
Rot. Bonds5

About propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate

propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate (PubChem CID 143981442) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate
PubChem CID143981442
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namepropan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3cccc(-n4cnnn4)c3)cc2)CC1
InChIInChI=1S/C22H25N5O3/c1-16(2)29-22(28)26-12-10-21(11-13-26)30-20-8-6-17(7-9-20)18-4-3-5-19(14-18)27-15-23-24-25-27/h3-9,14-16,21H,10-13H2,1-2H3
InChIKeyHVFLOOKZECCXII-UHFFFAOYSA-N
XLogP3.72
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate (CID 143981442) is propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccc(-c3cccc(-n4cnnn4)c3)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is HVFLOOKZECCXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-16(2)29-22(28)26-12-10-21(11-13-26)30-20-8-6-17(7-9-20)18-4-3-5-19(14-18)27-15-23-24-25-27/h3-9,14-16,21H,10-13H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate?
propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 143981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).