(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid

C13H13NO5 — CID 138523447

IUPAC(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H13NO5/c15-11-9(6-8-4-2-1-3-5-8)10(12(16)17)7-14(11)13(18)19/h1-5,9-10H,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyHTNMROHTXDLJQD-ZJUUUORDSA-N
MW263.25 g/mol
LogP1.07
Rot. Bonds3

About (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid

(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid (PubChem CID 138523447) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
PubChem CID138523447
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H13NO5/c15-11-9(6-8-4-2-1-3-5-8)10(12(16)17)7-14(11)13(18)19/h1-5,9-10H,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyHTNMROHTXDLJQD-ZJUUUORDSA-N
XLogP1.07
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
CID 142553769
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
6-benzylcyclohex-3-ene-1-carboxylic acid
CID 2828518
2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
CID 73403442
(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
CID 98246158
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid (CID 138523447) is (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid is O=C(O)[C@H]1CN(C(=O)O)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid?
The InChIKey is HTNMROHTXDLJQD-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13NO5/c15-11-9(6-8-4-2-1-3-5-8)10(12(16)17)7-14(11)13(18)19/h1-5,9-10H,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid?
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 138523447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).