1-decanoyl-2-methylpyrrolidine-3-carboxylic acid

C16H29NO3 — CID 79363466

IUPAC1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-7-8-9-10-15(18)17-12-11-14(13(17)2)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20)
InChIKeyUYJSSBJTOFRODY-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.45
Rot. Bonds9

About 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid

1-decanoyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79363466) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79363466
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-7-8-9-10-15(18)17-12-11-14(13(17)2)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20)
InChIKeyUYJSSBJTOFRODY-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-acetamidohexanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363933
(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 98048176
2-methyl-1-[3-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372570
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
1-heptyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371042
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
1-decanoylazepane-2-carboxylic acid
CID 64558604
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
CID 102787238
2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 114873795

Frequently Asked Questions

What is the IUPAC name of 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid (CID 79363466) is 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid is CCCCCCCCCC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UYJSSBJTOFRODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-4-5-6-7-8-9-10-15(18)17-12-11-14(13(17)2)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid?
1-decanoyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decanoyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).