1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid

C22H32N2O3 — CID 171315074

IUPAC1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)C3CCC(C)(C(=O)O)C3(C)C)CC2)cc1
InChIInChI=1S/C22H32N2O3/c1-16-5-7-17(8-6-16)15-23-11-13-24(14-12-23)19(25)18-9-10-22(4,20(26)27)21(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,26,27)
InChIKeyRUVRWMXZUDJOCL-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.17
Rot. Bonds4

About 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid

1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 171315074) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID171315074
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)C3CCC(C)(C(=O)O)C3(C)C)CC2)cc1
InChIInChI=1S/C22H32N2O3/c1-16-5-7-17(8-6-16)15-23-11-13-24(14-12-23)19(25)18-9-10-22(4,20(26)27)21(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,26,27)
InChIKeyRUVRWMXZUDJOCL-UHFFFAOYSA-N
XLogP3.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 3151272
(1S,2S,3R,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715734
2,2,2-trifluoro-1-[2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110398752
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 25236881
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 171315074) is 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid is Cc1ccc(CN2CCN(C(=O)C3CCC(C)(C(=O)O)C3(C)C)CC2)cc1.
What is the InChIKey of 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is RUVRWMXZUDJOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16-5-7-17(8-6-16)15-23-11-13-24(14-12-23)19(25)18-9-10-22(4,20(26)27)21(18,2)3/h5-8,18H,9-15H2,1-4H3,(H,26,27).
What are the key properties of 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid?
1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).