tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate

C19H27N5O2 — CID 174188231

IUPACtert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate
SMILESCc1nnn(C(c2ccccc2)C2(C(=O)OC(C)(C)C)CCNCC2)n1
InChIInChI=1S/C19H27N5O2/c1-14-21-23-24(22-14)16(15-8-6-5-7-9-15)19(10-12-20-13-11-19)17(25)26-18(2,3)4/h5-9,16,20H,10-13H2,1-4H3
InChIKeyIZUALEKKECMWJU-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate

tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate (PubChem CID 174188231) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate
PubChem CID174188231
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nametert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate
SMILESCc1nnn(C(c2ccccc2)C2(C(=O)OC(C)(C)C)CCNCC2)n1
InChIInChI=1S/C19H27N5O2/c1-14-21-23-24(22-14)16(15-8-6-5-7-9-15)19(10-12-20-13-11-19)17(25)26-18(2,3)4/h5-9,16,20H,10-13H2,1-4H3
InChIKeyIZUALEKKECMWJU-UHFFFAOYSA-N
XLogP2.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate (CID 174188231) is tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate is Cc1nnn(C(c2ccccc2)C2(C(=O)OC(C)(C)C)CCNCC2)n1.
What is the InChIKey of tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate?
The InChIKey is IZUALEKKECMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14-21-23-24(22-14)16(15-8-6-5-7-9-15)19(10-12-20-13-11-19)17(25)26-18(2,3)4/h5-9,16,20H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate?
tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 174188231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).