1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid

C14H25NO3 — CID 63146734

IUPAC1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H25NO3/c1-4-6-7-11(5-2)12(16)15-9-8-14(3,10-15)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyCCCNUDIGESBDIK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.53
Rot. Bonds6

About 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146734) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146734
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H25NO3/c1-4-6-7-11(5-2)12(16)15-9-8-14(3,10-15)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyCCCNUDIGESBDIK-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133956
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
CID 65228066
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
1-(2-ethoxypropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256934
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
1-(3,5-dimethylpiperazin-1-yl)-2-ethylhexan-1-one
CID 63873271
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
1-(2-amino-4-methylpentanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144084
1-[butyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149168
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146734) is 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid is CCCCC(CC)C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CCCNUDIGESBDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-7-11(5-2)12(16)15-9-8-14(3,10-15)13(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).