(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid

C18H24N2O3 — CID 15018101

IUPAC(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCN(C2CC2)CC1)Cc1ccccc1
InChIInChI=1S/C18H24N2O3/c21-17(20-10-8-19(9-11-20)16-6-7-16)13-15(18(22)23)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,22,23)
InChIKeyGCUUJZCDGDRGNL-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.63
Rot. Bonds6

About (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid

(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 15018101) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID15018101
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCN(C2CC2)CC1)Cc1ccccc1
InChIInChI=1S/C18H24N2O3/c21-17(20-10-8-19(9-11-20)16-6-7-16)13-15(18(22)23)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,22,23)
InChIKeyGCUUJZCDGDRGNL-UHFFFAOYSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
CID 139636752
(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
CID 15337449
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxo-3-phenylpropanamide
CID 113097993
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
CID 2913366
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide
CID 113098055
(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
CID 22942366
(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 18647697
(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
CID 169444076

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid (CID 15018101) is (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid is O=C(O)C(CC(=O)N1CCN(C2CC2)CC1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is GCUUJZCDGDRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(20-10-8-19(9-11-20)16-6-7-16)13-15(18(22)23)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,22,23).
What are the key properties of (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid?
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).