methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate

C23H30N2O7 — CID 42191101

IUPACmethyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2OC)C1=O
InChIInChI=1S/C23H30N2O7/c1-30-13-7-12-25-20(27)15-23(22(25)29,16-8-4-5-10-18(16)31-2)14-19(26)24-11-6-9-17(24)21(28)32-3/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyLUHNLVFHRSOYCR-GAJHUEQPSA-N
MW446.50 g/mol
LogP1.28
Rot. Bonds9

About methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 42191101) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
PubChem CID42191101
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2OC)C1=O
InChIInChI=1S/C23H30N2O7/c1-30-13-7-12-25-20(27)15-23(22(25)29,16-8-4-5-10-18(16)31-2)14-19(26)24-11-6-9-17(24)21(28)32-3/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyLUHNLVFHRSOYCR-GAJHUEQPSA-N
XLogP1.28
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42436297
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42321924
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26333176
(3R)-3-[2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98590702
(3R)-3-[2-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98347590
N-(dicyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45171587
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26363699
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172637
3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45184605
3-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45187469
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 74807251

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (CID 42191101) is methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2OC)C1=O.
What is the InChIKey of methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is LUHNLVFHRSOYCR-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-30-13-7-12-25-20(27)15-23(22(25)29,16-8-4-5-10-18(16)31-2)14-19(26)24-11-6-9-17(24)21(28)32-3/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 1.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42191101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).