(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

C19H23N3O3 — CID 70786394

IUPAC(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nccn1CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3O3/c1-14-20-9-11-21(14)10-5-8-18(23)22-12-16(17(13-22)19(24)25)15-6-3-2-4-7-15/h2-4,6-7,9,11,16-17H,5,8,10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyNYNVAIKQZVTNRF-DLBZAZTESA-N
MW341.41 g/mol
LogP2.30
Rot. Bonds6

About (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70786394) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70786394
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nccn1CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3O3/c1-14-20-9-11-21(14)10-5-8-18(23)22-12-16(17(13-22)19(24)25)15-6-3-2-4-7-15/h2-4,6-7,9,11,16-17H,5,8,10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyNYNVAIKQZVTNRF-DLBZAZTESA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757023
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70711883
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
3-(2-methylimidazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 86284577
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 50952696
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70786394) is (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid is Cc1nccn1CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is NYNVAIKQZVTNRF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-20-9-11-21(14)10-5-8-18(23)22-12-16(17(13-22)19(24)25)15-6-3-2-4-7-15/h2-4,6-7,9,11,16-17H,5,8,10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70786394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).