3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate

C42H80N2O3 — CID 171432309

IUPAC3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)OCCCN(C)C)[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-36-44-40(34-31-29-27-25-23-18-16-14-12-10-8-6-2)39(38-41(44)45)42(46)47-37-33-35-43(3)4/h19-20,39-40H,5-18,21-38H2,1-4H3/b20-19-/t39-,40+/m0/s1
InChIKeyFFIGCOYNBGOZSU-YLYHLXCMSA-N
MW661.11 g/mol
LogP11.83
Rot. Bonds34

About 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate

3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate (PubChem CID 171432309) has the molecular formula C42H80N2O3 and a molecular weight of 661.11 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate
PubChem CID171432309
Molecular FormulaC42H80N2O3
Molecular Weight661.11 g/mol
Exact Mass660.62
IUPAC Name3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)OCCCN(C)C)[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-36-44-40(34-31-29-27-25-23-18-16-14-12-10-8-6-2)39(38-41(44)45)42(46)47-37-33-35-43(3)4/h19-20,39-40H,5-18,21-38H2,1-4H3/b20-19-/t39-,40+/m0/s1
InChIKeyFFIGCOYNBGOZSU-YLYHLXCMSA-N
XLogP11.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
3,7-Dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 54457037
2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
CID 68803193
2-Ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803197
2-Ethylhexyl 1-octadec-9-enyl-5-oxopyrrolidine-3-carboxylate
CID 68803198
2-Methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803832
(2R,3R)-2-cyclohex-2-en-1-yl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 90369220
Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186
1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 134470445
ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate
CID 145184606
1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 153370641
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
CID 155097942

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate (CID 171432309) is 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)OCCCN(C)C)[C@H]1CCCCCCCCCCCCCC.
What is the InChIKey of 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate?
The InChIKey is FFIGCOYNBGOZSU-YLYHLXCMSA-N. The full InChI is InChI=1S/C42H80N2O3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-36-44-40(34-31-29-27-25-23-18-16-14-12-10-8-6-2)39(38-41(44)45)42(46)47-37-33-35-43(3)4/h19-20,39-40H,5-18,21-38H2,1-4H3/b20-19-/t39-,40+/m0/s1.
What are the key properties of 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate?
3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate has a molecular weight of 661.11 g/mol, XLogP of 11.83, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate is sourced from PubChem (CID 171432309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).