(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C19H24N2O5 — CID 120952420

IUPAC(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1=O
InChIInChI=1S/C19H24N2O5/c1-11-4-5-16(26-3)15(6-11)21-9-13(7-17(21)22)18(23)20-8-12(2)14(10-20)19(24)25/h4-6,12-14H,7-10H2,1-3H3,(H,24,25)/t12-,13?,14-/m1/s1
InChIKeyZMEDXQZWIPXIMJ-WYAMFQBQSA-N
MW360.41 g/mol
LogP1.54
Rot. Bonds4

About (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952420) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952420
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1=O
InChIInChI=1S/C19H24N2O5/c1-11-4-5-16(26-3)15(6-11)21-9-13(7-17(21)22)18(23)20-8-12(2)14(10-20)19(24)25/h4-6,12-14H,7-10H2,1-3H3,(H,24,25)/t12-,13?,14-/m1/s1
InChIKeyZMEDXQZWIPXIMJ-WYAMFQBQSA-N
XLogP1.54
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114295
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
2-[4-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247975
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
1-(2-methoxy-5-methylphenyl)-4-[2-(2-methylphenyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 102558175
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119636918
1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691372
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 120816065
1-(2-methoxy-5-methylphenyl)-5-oxo-N,N-di(propan-2-yl)pyrrolidine-3-carboxamide
CID 56530400

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952420) is (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(C)cc1N1CC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1=O.
What is the InChIKey of (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZMEDXQZWIPXIMJ-WYAMFQBQSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11-4-5-16(26-3)15(6-11)21-9-13(7-17(21)22)18(23)20-8-12(2)14(10-20)19(24)25/h4-6,12-14H,7-10H2,1-3H3,(H,24,25)/t12-,13?,14-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).