1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C16H22N2O4 — CID 119904868

IUPAC1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-10-4-5-14(22-3)13(8-10)17-15(19)11(2)18-7-6-12(9-18)16(20)21/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyXIFFERQMMRZDGF-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.74
Rot. Bonds5

About 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119904868) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119904868
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-10-4-5-14(22-3)13(8-10)17-15(19)11(2)18-7-6-12(9-18)16(20)21/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyXIFFERQMMRZDGF-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908046
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 110019793
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
N-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanamide;hydrochloride
CID 2942225
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047
1-[1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026424
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9432648
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495104
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119904868) is 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is COc1ccc(C)cc1NC(=O)C(C)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XIFFERQMMRZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-4-5-14(22-3)13(8-10)17-15(19)11(2)18-7-6-12(9-18)16(20)21/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).