1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone

C14H24N6O2 — CID 25457470

IUPAC1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
SMILESCO[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C14H24N6O2/c1-22-12-5-4-8-19(9-12)14(21)11-20-13(15-16-17-20)10-18-6-2-3-7-18/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyIYSRQRYINDFSGD-LBPRGKRZSA-N
MW308.39 g/mol
LogP-0.09
Rot. Bonds5

About 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone

1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone (PubChem CID 25457470) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
PubChem CID25457470
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
SMILESCO[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C14H24N6O2/c1-22-12-5-4-8-19(9-12)14(21)11-20-13(15-16-17-20)10-18-6-2-3-7-18/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyIYSRQRYINDFSGD-LBPRGKRZSA-N
XLogP-0.09
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone (CID 25457470) is 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone is CO[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone?
The InChIKey is IYSRQRYINDFSGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-22-12-5-4-8-19(9-12)14(21)11-20-13(15-16-17-20)10-18-6-2-3-7-18/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone?
1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone has a molecular weight of 308.39 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methoxypiperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone is sourced from PubChem (CID 25457470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).