3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid

C17H23NO3 — CID 63146683

IUPAC3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H23NO3/c1-4-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyBDODFWSAJXNTSW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds4

About 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146683) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63146683
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H23NO3/c1-4-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyBDODFWSAJXNTSW-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
4-ethyl-1-(4-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 63125324
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
3-ethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146685

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid (CID 63146683) is 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccc(C(C)C)cc2)C1.
What is the InChIKey of 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BDODFWSAJXNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-17(16(20)21)9-10-18(11-17)15(19)14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).