(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

C21H32N2O2 — CID 59959101

IUPAC(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](C)C(=O)O)C[C@@H]2CN2CCC(C)CC2)c1
InChIInChI=1S/C21H32N2O2/c1-15-7-9-22(10-8-15)12-19-13-23(17(3)21(24)25)14-20(19)18-6-4-5-16(2)11-18/h4-6,11,15,17,19-20H,7-10,12-14H2,1-3H3,(H,24,25)/t17-,19+,20-/m1/s1
InChIKeyBPNJJEIFYAIHPP-YZGWKJHDSA-N
MW344.50 g/mol
LogP3.22
Rot. Bonds5

About (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59959101) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59959101
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](C)C(=O)O)C[C@@H]2CN2CCC(C)CC2)c1
InChIInChI=1S/C21H32N2O2/c1-15-7-9-22(10-8-15)12-19-13-23(17(3)21(24)25)14-20(19)18-6-4-5-16(2)11-18/h4-6,11,15,17,19-20H,7-10,12-14H2,1-3H3,(H,24,25)/t17-,19+,20-/m1/s1
InChIKeyBPNJJEIFYAIHPP-YZGWKJHDSA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 59959101) is (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](C)C(=O)O)C[C@@H]2CN2CCC(C)CC2)c1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is BPNJJEIFYAIHPP-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-15-7-9-22(10-8-15)12-19-13-23(17(3)21(24)25)14-20(19)18-6-4-5-16(2)11-18/h4-6,11,15,17,19-20H,7-10,12-14H2,1-3H3,(H,24,25)/t17-,19+,20-/m1/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 344.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).