(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

C18H20N2O2 — CID 138004202

IUPAC(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1cccnc1CN1C[C@H](c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O2/c1-13-6-5-9-19-17(13)12-20-10-15(16(11-20)18(21)22)14-7-3-2-4-8-14/h2-9,15-16H,10-12H2,1H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyOXXWAIGCECYEQP-HZPDHXFCSA-N
MW296.37 g/mol
LogP2.69
Rot. Bonds4

About (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 138004202) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID138004202
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1cccnc1CN1C[C@H](c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O2/c1-13-6-5-9-19-17(13)12-20-10-15(16(11-20)18(21)22)14-7-3-2-4-8-14/h2-9,15-16H,10-12H2,1H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyOXXWAIGCECYEQP-HZPDHXFCSA-N
XLogP2.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 138004202) is (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is Cc1cccnc1CN1C[C@H](c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is OXXWAIGCECYEQP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13-6-5-9-19-17(13)12-20-10-15(16(11-20)18(21)22)14-7-3-2-4-8-14/h2-9,15-16H,10-12H2,1H3,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138004202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).