2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C23H35FN2O2 — CID 20672543

IUPAC2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCCCC1CCN(CC2CN(C(C)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN2O2/c1-3-4-6-18-9-11-25(12-10-18)14-20-15-26(17(2)23(27)28)16-22(20)19-7-5-8-21(24)13-19/h5,7-8,13,17-18,20,22H,3-4,6,9-12,14-16H2,1-2H3,(H,27,28)
InChIKeyPKQCDWJZRDRBNB-UHFFFAOYSA-N
MW390.54 g/mol
LogP4.22
Rot. Bonds8

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

2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 20672543) has the molecular formula C23H35FN2O2 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID20672543
Molecular FormulaC23H35FN2O2
Molecular Weight390.54 g/mol
Exact Mass390.27
IUPAC Name2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCCCC1CCN(CC2CN(C(C)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN2O2/c1-3-4-6-18-9-11-25(12-10-18)14-20-15-26(17(2)23(27)28)16-22(20)19-7-5-8-21(24)13-19/h5,7-8,13,17-18,20,22H,3-4,6,9-12,14-16H2,1-2H3,(H,27,28)
InChIKeyPKQCDWJZRDRBNB-UHFFFAOYSA-N
XLogP4.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 20672543) is 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is CCCCC1CCN(CC2CN(C(C)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is PKQCDWJZRDRBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O2/c1-3-4-6-18-9-11-25(12-10-18)14-20-15-26(17(2)23(27)28)16-22(20)19-7-5-8-21(24)13-19/h5,7-8,13,17-18,20,22H,3-4,6,9-12,14-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 390.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-butylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).