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

C20H29FN2O2 — CID 59958984

IUPAC2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCC1CCN(C[C@H]2CN(C(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C20H29FN2O2/c1-14-6-8-22(9-7-14)11-17-12-23(15(2)20(24)25)13-19(17)16-4-3-5-18(21)10-16/h3-5,10,14-15,17,19H,6-9,11-13H2,1-2H3,(H,24,25)/t15?,17-,19+/m0/s1
InChIKeyWBJBCAKDZZOBRB-IYSUZNMVSA-N
MW348.46 g/mol
LogP3.05
Rot. Bonds5

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

2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59958984) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59958984
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCC1CCN(C[C@H]2CN(C(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C20H29FN2O2/c1-14-6-8-22(9-7-14)11-17-12-23(15(2)20(24)25)13-19(17)16-4-3-5-18(21)10-16/h3-5,10,14-15,17,19H,6-9,11-13H2,1-2H3,(H,24,25)/t15?,17-,19+/m0/s1
InChIKeyWBJBCAKDZZOBRB-IYSUZNMVSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 59958984) is 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is CC1CCN(C[C@H]2CN(C(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is WBJBCAKDZZOBRB-IYSUZNMVSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-14-6-8-22(9-7-14)11-17-12-23(15(2)20(24)25)13-19(17)16-4-3-5-18(21)10-16/h3-5,10,14-15,17,19H,6-9,11-13H2,1-2H3,(H,24,25)/t15?,17-,19+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 348.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).