(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C18H20N2O5 — CID 120953280

IUPAC(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CC3CC(=O)NC3=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-10-8-20(9-14(10)18(24)25)17(23)12-4-2-11(3-5-12)6-13-7-15(21)19-16(13)22/h2-5,10,13-14H,6-9H2,1H3,(H,24,25)(H,19,21,22)/t10-,13?,14-/m1/s1
InChIKeyMKOBSMXIGGHTEF-RELUHHIESA-N
MW344.37 g/mol
LogP0.68
Rot. Bonds4

About (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953280) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953280
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CC3CC(=O)NC3=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-10-8-20(9-14(10)18(24)25)17(23)12-4-2-11(3-5-12)6-13-7-15(21)19-16(13)22/h2-5,10,13-14H,6-9H2,1H3,(H,24,25)(H,19,21,22)/t10-,13?,14-/m1/s1
InChIKeyMKOBSMXIGGHTEF-RELUHHIESA-N
XLogP0.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 119174231
3-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 120814007
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
3-[[4-(2-propan-2-ylpiperidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71984166
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952414
4-[(2,5-dioxopyrrolidin-3-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide
CID 120553759
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953280) is (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(CC3CC(=O)NC3=O)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MKOBSMXIGGHTEF-RELUHHIESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10-8-20(9-14(10)18(24)25)17(23)12-4-2-11(3-5-12)6-13-7-15(21)19-16(13)22/h2-5,10,13-14H,6-9H2,1H3,(H,24,25)(H,19,21,22)/t10-,13?,14-/m1/s1.
What are the key properties of (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).