1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione

C16H27NO3 — CID 58958711

IUPAC1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
SMILESCCCCOC1CCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-14-10-7-11-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyRDYUKJLISZYLOW-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.90
Rot. Bonds6

About 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione

1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione (PubChem CID 58958711) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione.

Molecular Properties

Compound Name1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
PubChem CID58958711
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
SMILESCCCCOC1CCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-12-20-14-10-7-11-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyRDYUKJLISZYLOW-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[(3R)-oxolan-3-yl]methyl]cyclohexanecarboxamide
CID 164633173
N-methyl-N-(oxolan-3-ylmethyl)cyclohexanecarboxamide
CID 110875857
1-(2-Methoxypyrrolidin-1-yl)-2-methyldecane-1,3-dione
CID 10755433
1-Cyclohexyl-2-pyrrolidin-1-ylethane-1,2-dione
CID 19068220
1-(2-Ethoxypyrrolidin-1-yl)heptane-1,2-dione
CID 58958709
1-Cyclopentyl-2-(2-pentoxypyrrolidin-1-yl)ethane-1,2-dione
CID 58958718
1-(2-Hexoxypyrrolidin-1-yl)nonane-1,2-dione
CID 58958746
1-(2-Butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
CID 139915775
1-Cyclohexyl-2-(2-pentylpyrrolidin-1-yl)ethane-1,2-dione
CID 139949959
4-Cyclohexyl-1-pyrrolidin-1-ylbutane-1,2-dione
CID 151997186
2-[1-(4-Ethoxybutanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 80057400
2-[1-(4-Methoxybutanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 80057474

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The IUPAC name of 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione (CID 58958711) is 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione.
What is the SMILES notation for 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The canonical SMILES for 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione is CCCCOC1CCCN1C(=O)C(=O)C1CCCCC1.
What is the InChIKey of 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The InChIKey is RDYUKJLISZYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-12-20-14-10-7-11-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3.
What are the key properties of 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione has a molecular weight of 281.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione is sourced from PubChem (CID 58958711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).