(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

C19H24N2O6 — CID 125149004

IUPAC(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@H](C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1OC
InChIInChI=1S/C19H24N2O6/c1-26-15-6-5-14(9-16(15)27-2)21-11-13(8-17(21)22)18(23)20-7-3-4-12(10-20)19(24)25/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyQFVVREOWOCRHSQ-QWHCGFSZSA-N
MW376.41 g/mol
LogP1.38
Rot. Bonds5

About (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 125149004) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID125149004
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@H](C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1OC
InChIInChI=1S/C19H24N2O6/c1-26-15-6-5-14(9-16(15)27-2)21-11-13(8-17(21)22)18(23)20-7-3-4-12(10-20)19(24)25/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyQFVVREOWOCRHSQ-QWHCGFSZSA-N
XLogP1.38
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003
(3R)-1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149870
1-(3,4-dimethoxyphenyl)-4-[3-(furan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110424641
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
N-[1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 46576773
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 125149004) is (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is COc1ccc(N2C[C@H](C(=O)N3CCC[C@H](C(=O)O)C3)CC2=O)cc1OC.
What is the InChIKey of (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QFVVREOWOCRHSQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-26-15-6-5-14(9-16(15)27-2)21-11-13(8-17(21)22)18(23)20-7-3-4-12(10-20)19(24)25/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125149004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).