1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione

C13H22N2O3 — CID 123854440

IUPAC1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCOC1CCCN1C(=O)CCC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-18-13-5-4-10-15(13)12(17)7-6-11(16)14-8-2-3-9-14/h13H,2-10H2,1H3
InChIKeyVBZVXGXAHMMTAS-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.98
Rot. Bonds4

About 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione

1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 123854440) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID123854440
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCOC1CCCN1C(=O)CCC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-18-13-5-4-10-15(13)12(17)7-6-11(16)14-8-2-3-9-14/h13H,2-10H2,1H3
InChIKeyVBZVXGXAHMMTAS-UHFFFAOYSA-N
XLogP0.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
4-[(3S)-3-methoxypiperidin-1-yl]-4-oxobutanoic acid
CID 129412716
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
3-methylperoxy-1-pyrrolidin-1-ylpropan-1-one
CID 88902990
1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione (CID 123854440) is 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione is COC1CCCN1C(=O)CCC(=O)N1CCCC1.
What is the InChIKey of 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is VBZVXGXAHMMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-18-13-5-4-10-15(13)12(17)7-6-11(16)14-8-2-3-9-14/h13H,2-10H2,1H3.
What are the key properties of 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 254.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypyrrolidin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 123854440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).