5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid

C16H22FNO2 — CID 129398262

IUPAC5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c17-14-6-3-5-13(11-14)12-15-7-4-10-18(15)9-2-1-8-16(19)20/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,19,20)/t15-/m0/s1
InChIKeyNYZBUOGZRPBHCS-HNNXBMFYSA-N
MW279.35 g/mol
LogP3.09
Rot. Bonds7

About 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid

5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid (PubChem CID 129398262) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid
PubChem CID129398262
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c17-14-6-3-5-13(11-14)12-15-7-4-10-18(15)9-2-1-8-16(19)20/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,19,20)/t15-/m0/s1
InChIKeyNYZBUOGZRPBHCS-HNNXBMFYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid?
The IUPAC name of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid (CID 129398262) is 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid is O=C(O)CCCCN1CCC[C@H]1Cc1cccc(F)c1.
What is the InChIKey of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid?
The InChIKey is NYZBUOGZRPBHCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-14-6-3-5-13(11-14)12-15-7-4-10-18(15)9-2-1-8-16(19)20/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,19,20)/t15-/m0/s1.
What are the key properties of 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid?
5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 129398262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).