tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C20H28N6O2 — CID 167408279

IUPACtert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCn1nnnc1C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C20H28N6O2/c1-19(2,3)28-18(27)26-13-12-25(14-20(26)10-11-20)16(15-8-6-5-7-9-15)17-21-22-23-24(17)4/h5-9,16H,10-14H2,1-4H3
InChIKeyQHSHYQQYZUWRDK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 167408279) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID167408279
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nametert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCn1nnnc1C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C20H28N6O2/c1-19(2,3)28-18(27)26-13-12-25(14-20(26)10-11-20)16(15-8-6-5-7-9-15)17-21-22-23-24(17)4/h5-9,16H,10-14H2,1-4H3
InChIKeyQHSHYQQYZUWRDK-UHFFFAOYSA-N
XLogP2.38
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 167408279) is tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is Cn1nnnc1C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1.
What is the InChIKey of tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is QHSHYQQYZUWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-19(2,3)28-18(27)26-13-12-25(14-20(26)10-11-20)16(15-8-6-5-7-9-15)17-21-22-23-24(17)4/h5-9,16H,10-14H2,1-4H3.
What are the key properties of tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 167408279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).