(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine

C16H22ClN5O — CID 99790678

IUPAC(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine
SMILESC[C@@H](c1nnnn1C)N1CCC[C@H](COc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClN5O/c1-12(16-18-19-20-21(16)2)22-9-5-6-13(10-22)11-23-15-8-4-3-7-14(15)17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyYTCUZIZDTLXTSQ-STQMWFEESA-N
MW335.84 g/mol
LogP2.72
Rot. Bonds5

About (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine

(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine (PubChem CID 99790678) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine
PubChem CID99790678
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine
SMILESC[C@@H](c1nnnn1C)N1CCC[C@H](COc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClN5O/c1-12(16-18-19-20-21(16)2)22-9-5-6-13(10-22)11-23-15-8-4-3-7-14(15)17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyYTCUZIZDTLXTSQ-STQMWFEESA-N
XLogP2.72
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine?
The IUPAC name of (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine (CID 99790678) is (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine?
The canonical SMILES for (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine is C[C@@H](c1nnnn1C)N1CCC[C@H](COc2ccccc2Cl)C1.
What is the InChIKey of (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine?
The InChIKey is YTCUZIZDTLXTSQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12(16-18-19-20-21(16)2)22-9-5-6-13(10-22)11-23-15-8-4-3-7-14(15)17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine?
(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine has a molecular weight of 335.84 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine is sourced from PubChem (CID 99790678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).