2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid

C15H28N2O3 — CID 24762741

IUPAC2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCC(=O)NCCCN1CCC[C@H]1CC(=O)O
InChIInChI=1S/C15H28N2O3/c1-2-3-4-8-14(18)16-9-6-11-17-10-5-7-13(17)12-15(19)20/h13H,2-12H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyBSDQBQJWQLLFQD-ZDUSSCGKSA-N
MW284.40 g/mol
LogP2.01
Rot. Bonds10

About 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid (PubChem CID 24762741) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
PubChem CID24762741
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCC(=O)NCCCN1CCC[C@H]1CC(=O)O
InChIInChI=1S/C15H28N2O3/c1-2-3-4-8-14(18)16-9-6-11-17-10-5-7-13(17)12-15(19)20/h13H,2-12H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyBSDQBQJWQLLFQD-ZDUSSCGKSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-oxo-2-(propylamino)ethyl]pyrrolidin-2-yl]acetic acid
CID 61370340
2-[1-[4-(diethylamino)-4-oxobutyl]pyrrolidin-2-yl]acetic acid
CID 61371702
3-[(2R)-2-ethylpyrrolidin-1-yl]-N-propylpropanamide
CID 166035351
2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
CID 175584157
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
2-[1-[2-oxo-2-(propylcarbamoylamino)ethyl]pyrrolidin-2-yl]acetic acid
CID 61370516
butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoylamino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoylamino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](2,3,4-13C3)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)methyl](115N)azolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoylamino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 158483299
butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid
CID 159342798

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid (CID 24762741) is 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid is CCCCCC(=O)NCCCN1CCC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is BSDQBQJWQLLFQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-2-3-4-8-14(18)16-9-6-11-17-10-5-7-13(17)12-15(19)20/h13H,2-12H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 284.40 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 24762741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).