(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid

C15H19NO5 — CID 86680344

IUPAC(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H](C(=O)O)[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-9-12(15(18)19)8-16(14(9)17)7-10-4-5-11(20-2)6-13(10)21-3/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyRLYAPKHVGSBBJN-JOYOIKCWSA-N
MW293.32 g/mol
LogP1.38
Rot. Bonds5

About (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 86680344) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID86680344
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H](C(=O)O)[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-9-12(15(18)19)8-16(14(9)17)7-10-4-5-11(20-2)6-13(10)21-3/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyRLYAPKHVGSBBJN-JOYOIKCWSA-N
XLogP1.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11889691
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 86680344) is (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(CN2C[C@@H](C(=O)O)[C@H](C)C2=O)c(OC)c1.
What is the InChIKey of (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RLYAPKHVGSBBJN-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-12(15(18)19)8-16(14(9)17)7-10-4-5-11(20-2)6-13(10)21-3/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86680344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).