methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate

C15H18N4O2 — CID 23384154

IUPACmethyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(-c3nnnn3C)c2)CCC1
InChIInChI=1S/C15H18N4O2/c1-19-13(16-17-18-19)12-6-3-5-11(9-12)10-15(7-4-8-15)14(20)21-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyNKTLHOOYHOBMTQ-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.76
Rot. Bonds4

About methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate

methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate (PubChem CID 23384154) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate
PubChem CID23384154
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Namemethyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(-c3nnnn3C)c2)CCC1
InChIInChI=1S/C15H18N4O2/c1-19-13(16-17-18-19)12-6-3-5-11(9-12)10-15(7-4-8-15)14(20)21-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyNKTLHOOYHOBMTQ-UHFFFAOYSA-N
XLogP1.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate (CID 23384154) is methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate is COC(=O)C1(Cc2cccc(-c3nnnn3C)c2)CCC1.
What is the InChIKey of methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate?
The InChIKey is NKTLHOOYHOBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-19-13(16-17-18-19)12-6-3-5-11(9-12)10-15(7-4-8-15)14(20)21-2/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate?
methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate has a molecular weight of 286.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(1-methyltetrazol-5-yl)phenyl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 23384154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).