1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H37ClN2O8 — CID 171671814

IUPAC1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1CCC1CCCCN1CC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O.C6H8O7/c22-18-8-6-17(7-9-18)21(11-12-21)16-24-13-2-1-4-19(24)10-15-23-14-3-5-20(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,19H,1-5,10-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXLFNABIUNHHRJM-UHFFFAOYSA-N
MW553.05 g/mol
LogP2.99
Rot. Bonds11

About 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671814) has the molecular formula C27H37ClN2O8 and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671814
Molecular FormulaC27H37ClN2O8
Molecular Weight553.05 g/mol
Exact Mass552.22
IUPAC Name1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1CCC1CCCCN1CC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O.C6H8O7/c22-18-8-6-17(7-9-18)21(11-12-21)16-24-13-2-1-4-19(24)10-15-23-14-3-5-20(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,19H,1-5,10-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXLFNABIUNHHRJM-UHFFFAOYSA-N
XLogP2.99
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.05
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70783740
2-[[2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 56908889
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691319
1-[2-[(2S)-1-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 25449787
1-[2-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 124842042
1-[2-[1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70777268
1-[2-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70738643
1-[2-[(2S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 95718632
3-[[2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56718060
1-[2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 72840028
1-[2-[1-(3-chloro-4-methoxybenzoyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70751833
3-[[(2R)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 95712896

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671814) is 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1CCC1CCCCN1CC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XLFNABIUNHHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O.C6H8O7/c22-18-8-6-17(7-9-18)21(11-12-21)16-24-13-2-1-4-19(24)10-15-23-14-3-5-20(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,19H,1-5,10-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 553.05 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).