tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate

C20H27N5O4 — CID 156640509

IUPACtert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate
SMILESCC(=O)Oc1nnn(C(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C20H27N5O4/c1-14(26)28-18-21-23-25(22-18)17(15-8-6-5-7-9-15)16-10-12-24(13-11-16)19(27)29-20(2,3)4/h5-9,16-17H,10-13H2,1-4H3
InChIKeyVCOYJAROEZDPOS-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate (PubChem CID 156640509) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate
PubChem CID156640509
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate
SMILESCC(=O)Oc1nnn(C(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C20H27N5O4/c1-14(26)28-18-21-23-25(22-18)17(15-8-6-5-7-9-15)16-10-12-24(13-11-16)19(27)29-20(2,3)4/h5-9,16-17H,10-13H2,1-4H3
InChIKeyVCOYJAROEZDPOS-UHFFFAOYSA-N
XLogP2.83
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 11818626
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tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
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tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
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tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-2-oxo-1-phenylselanylethyl]piperidine-1-carboxylate
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CID 43017509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate (CID 156640509) is tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate is CC(=O)Oc1nnn(C(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate?
The InChIKey is VCOYJAROEZDPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-14(26)28-18-21-23-25(22-18)17(15-8-6-5-7-9-15)16-10-12-24(13-11-16)19(27)29-20(2,3)4/h5-9,16-17H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156640509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).