(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid

C15H20N2O4 — CID 104547992

IUPAC(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNCCc1ccccc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-16-7-6-10-4-2-3-5-12(10)14(19)17-9-11(18)8-13(17)15(20)21/h2-5,11,13,16,18H,6-9H2,1H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyXNNUUMUJFOTFND-AAEUAGOBSA-N
MW292.33 g/mol
LogP0.11
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 104547992) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID104547992
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNCCc1ccccc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-16-7-6-10-4-2-3-5-12(10)14(19)17-9-11(18)8-13(17)15(20)21/h2-5,11,13,16,18H,6-9H2,1H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyXNNUUMUJFOTFND-AAEUAGOBSA-N
XLogP0.11
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547762
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
(2S)-4-hydroxy-1-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61203885
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2S,4S)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712406
(2S,4R)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64693701
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000639
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 104547992) is (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid is CNCCc1ccccc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XNNUUMUJFOTFND-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16-7-6-10-4-2-3-5-12(10)14(19)17-9-11(18)8-13(17)15(20)21/h2-5,11,13,16,18H,6-9H2,1H3,(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104547992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).