(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C20H25N3O2 — CID 133117788

IUPAC(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O2/c1-14-6-4-5-7-16(14)17-12-23(13-18(17)20(24)25)11-15-8-9-19(21-10-15)22(2)3/h4-10,17-18H,11-13H2,1-3H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyJPTQWWJUUBHSRD-MSOLQXFVSA-N
MW339.44 g/mol
LogP2.76
Rot. Bonds5

About (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133117788) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133117788
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1C(=O)O
InChIInChI=1S/C20H25N3O2/c1-14-6-4-5-7-16(14)17-12-23(13-18(17)20(24)25)11-15-8-9-19(21-10-15)22(2)3/h4-10,17-18H,11-13H2,1-3H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyJPTQWWJUUBHSRD-MSOLQXFVSA-N
XLogP2.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 133117788) is (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JPTQWWJUUBHSRD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-6-4-5-7-16(14)17-12-23(13-18(17)20(24)25)11-15-8-9-19(21-10-15)22(2)3/h4-10,17-18H,11-13H2,1-3H3,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133117788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).