1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone

C13H23N5O3 — CID 154757057

IUPAC1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnnc1C(C)C
InChIInChI=1S/C13H23N5O3/c1-9(2)13-14-15-16-18(13)7-12(19)17-6-11(21-4)5-10(17)8-20-3/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyVFWHZCMCPYFSRS-WDEREUQCSA-N
MW297.36 g/mol
LogP0.06
Rot. Bonds6

About 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone

1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone (PubChem CID 154757057) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone
PubChem CID154757057
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnnc1C(C)C
InChIInChI=1S/C13H23N5O3/c1-9(2)13-14-15-16-18(13)7-12(19)17-6-11(21-4)5-10(17)8-20-3/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyVFWHZCMCPYFSRS-WDEREUQCSA-N
XLogP0.06
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone (CID 154757057) is 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnnc1C(C)C.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone?
The InChIKey is VFWHZCMCPYFSRS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9(2)13-14-15-16-18(13)7-12(19)17-6-11(21-4)5-10(17)8-20-3/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone?
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone has a molecular weight of 297.36 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone is sourced from PubChem (CID 154757057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).