(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid

C17H23NO4 — CID 175475122

IUPAC(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid
SMILESCC[C@H]1C[C@H](C(=O)O)N(Cc2ccccc2)C1(CC)C(=O)O
InChIInChI=1S/C17H23NO4/c1-3-13-10-14(15(19)20)18(17(13,4-2)16(21)22)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,17?/m0/s1
InChIKeyNXBBFCBVJIZYKS-RFOFMGPBSA-N
MW305.37 g/mol
LogP2.61
Rot. Bonds6

About (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid

(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid (PubChem CID 175475122) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid
PubChem CID175475122
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid
SMILESCC[C@H]1C[C@H](C(=O)O)N(Cc2ccccc2)C1(CC)C(=O)O
InChIInChI=1S/C17H23NO4/c1-3-13-10-14(15(19)20)18(17(13,4-2)16(21)22)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,17?/m0/s1
InChIKeyNXBBFCBVJIZYKS-RFOFMGPBSA-N
XLogP2.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
CID 162605389
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
CID 59910953
(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
CID 102325570
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid?
The IUPAC name of (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid (CID 175475122) is (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid.
What is the SMILES notation for (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid?
The canonical SMILES for (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid is CC[C@H]1C[C@H](C(=O)O)N(Cc2ccccc2)C1(CC)C(=O)O.
What is the InChIKey of (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid?
The InChIKey is NXBBFCBVJIZYKS-RFOFMGPBSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-13-10-14(15(19)20)18(17(13,4-2)16(21)22)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,17?/m0/s1.
What are the key properties of (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid?
(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid is sourced from PubChem (CID 175475122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).