3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid

C19H27NO3 — CID 119256999

IUPAC3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-5-7-16(8-6-15)14(3)11-17(21)20-10-9-19(4,12-20)18(22)23/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)
InChIKeyDOUVPCOYCVXSRW-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.63
Rot. Bonds5

About 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256999) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256999
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-5-7-16(8-6-15)14(3)11-17(21)20-10-9-19(4,12-20)18(22)23/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)
InChIKeyDOUVPCOYCVXSRW-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
(3R)-1-[(3S)-3-(2-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686206
3-(4-aminophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103355948
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257616
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 119256999) is 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(C(C)CC(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DOUVPCOYCVXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)15-5-7-16(8-6-15)14(3)11-17(21)20-10-9-19(4,12-20)18(22)23/h5-8,13-14H,9-12H2,1-4H3,(H,22,23).
What are the key properties of 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).