1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid

C19H24N2O7 — CID 40961274

IUPAC1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(N2C(=O)C[C@@H](N3CCC(C(=O)O)CC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H24N2O7/c1-26-14-8-12(9-15(27-2)17(14)28-3)21-16(22)10-13(18(21)23)20-6-4-11(5-7-20)19(24)25/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyWVYCKMWYGCLIIB-CYBMUJFWSA-N
MW392.41 g/mol
LogP1.14
Rot. Bonds6

About 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 40961274) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID40961274
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(N2C(=O)C[C@@H](N3CCC(C(=O)O)CC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H24N2O7/c1-26-14-8-12(9-15(27-2)17(14)28-3)21-16(22)10-13(18(21)23)20-6-4-11(5-7-20)19(24)25/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyWVYCKMWYGCLIIB-CYBMUJFWSA-N
XLogP1.14
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 41281887
1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 16583901
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
1-[(3R)-1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 26617899
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2942972
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 40961274) is 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid is COc1cc(N2C(=O)C[C@@H](N3CCC(C(=O)O)CC3)C2=O)cc(OC)c1OC.
What is the InChIKey of 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is WVYCKMWYGCLIIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-26-14-8-12(9-15(27-2)17(14)28-3)21-16(22)10-13(18(21)23)20-6-4-11(5-7-20)19(24)25/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 40961274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).