(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

C19H27N3O3 — CID 119371187

IUPAC(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O3/c1-14(2)20-10-12-21(13-11-20)16-7-5-15(6-8-16)18(23)22-9-3-4-17(22)19(24)25/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyOBSLKMZXTYIPJY-QGZVFWFLSA-N
MW345.44 g/mol
LogP1.91
Rot. Bonds4

About (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371187) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119371187
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O3/c1-14(2)20-10-12-21(13-11-20)16-7-5-15(6-8-16)18(23)22-9-3-4-17(22)19(24)25/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyOBSLKMZXTYIPJY-QGZVFWFLSA-N
XLogP1.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[4-(propan-2-ylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120514922
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 124696505
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
CID 124577139
(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78920096
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119371187) is (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)N1CCN(c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OBSLKMZXTYIPJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)20-10-12-21(13-11-20)16-7-5-15(6-8-16)18(23)22-9-3-4-17(22)19(24)25/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).