methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate

C15H22N8O2 — CID 124732864

IUPACmethyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCCN([C@@H](C)c3nnnn3C3CC3)C2)nn1
InChIInChI=1S/C15H22N8O2/c1-10(14-17-18-20-23(14)11-5-6-11)21-7-3-4-12(8-21)22-9-13(16-19-22)15(24)25-2/h9-12H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyJZWGPQOCSZTLQR-JQWIXIFHSA-N
MW346.40 g/mol
LogP0.78
Rot. Bonds5

About methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate (PubChem CID 124732864) has the molecular formula C15H22N8O2 and a molecular weight of 346.40 g/mol. Its IUPAC name is methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate
PubChem CID124732864
Molecular FormulaC15H22N8O2
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Namemethyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCCN([C@@H](C)c3nnnn3C3CC3)C2)nn1
InChIInChI=1S/C15H22N8O2/c1-10(14-17-18-20-23(14)11-5-6-11)21-7-3-4-12(8-21)22-9-13(16-19-22)15(24)25-2/h9-12H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyJZWGPQOCSZTLQR-JQWIXIFHSA-N
XLogP0.78
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate (CID 124732864) is methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CCCN([C@@H](C)c3nnnn3C3CC3)C2)nn1.
What is the InChIKey of methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate?
The InChIKey is JZWGPQOCSZTLQR-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H22N8O2/c1-10(14-17-18-20-23(14)11-5-6-11)21-7-3-4-12(8-21)22-9-13(16-19-22)15(24)25-2/h9-12H,3-8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]piperidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 124732864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).