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

C20H25N3O3 — CID 164637258

IUPAC(3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)CCCn2ccnc2C)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-14-6-3-4-7-16(14)17-12-23(13-18(17)20(25)26)19(24)8-5-10-22-11-9-21-15(22)2/h3-4,6-7,9,11,17-18H,5,8,10,12-13H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyPNYZTQOVDOROBT-MSOLQXFVSA-N
MW355.44 g/mol
LogP2.61
Rot. Bonds6

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

(3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 164637258) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID164637258
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)CCCn2ccnc2C)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O3/c1-14-6-3-4-7-16(14)17-12-23(13-18(17)20(25)26)19(24)8-5-10-22-11-9-21-15(22)2/h3-4,6-7,9,11,17-18H,5,8,10,12-13H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyPNYZTQOVDOROBT-MSOLQXFVSA-N
XLogP2.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 164637258) is (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(C(=O)CCCn2ccnc2C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PNYZTQOVDOROBT-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-6-3-4-7-16(14)17-12-23(13-18(17)20(25)26)19(24)8-5-10-22-11-9-21-15(22)2/h3-4,6-7,9,11,17-18H,5,8,10,12-13H2,1-2H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164637258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).