4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid

C19H26ClN3O3 — CID 70361986

IUPAC4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
SMILESCC1C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C19H26ClN3O3/c1-14-17(13-21-8-2-3-9-21)23(11-10-22(14)19(25)26)18(24)12-15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3,(H,25,26)
InChIKeyNWGDTVANBUGSOV-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.56
Rot. Bonds4

About 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid

4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid (PubChem CID 70361986) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
PubChem CID70361986
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
SMILESCC1C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C19H26ClN3O3/c1-14-17(13-21-8-2-3-9-21)23(11-10-22(14)19(25)26)18(24)12-15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3,(H,25,26)
InChIKeyNWGDTVANBUGSOV-UHFFFAOYSA-N
XLogP2.56
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 10117192
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
CID 67916678
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
CID 67655734
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid (CID 70361986) is 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid is CC1C(CN2CCCC2)N(C(=O)Cc2ccc(Cl)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid?
The InChIKey is NWGDTVANBUGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-14-17(13-21-8-2-3-9-21)23(11-10-22(14)19(25)26)18(24)12-15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3,(H,25,26).
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid?
4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid has a molecular weight of 379.89 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 70361986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).