3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid

C14H17ClFNO2 — CID 75371966

IUPAC3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO2/c15-12-4-1-5-13(16)11(12)9-10-3-2-7-17(10)8-6-14(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19)
InChIKeyAFIHOHPJKSKILQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.96
Rot. Bonds5

About 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid

3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 75371966) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID75371966
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO2/c15-12-4-1-5-13(16)11(12)9-10-3-2-7-17(10)8-6-14(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19)
InChIKeyAFIHOHPJKSKILQ-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid (CID 75371966) is 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCCC1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is AFIHOHPJKSKILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-4-1-5-13(16)11(12)9-10-3-2-7-17(10)8-6-14(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19).
What are the key properties of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid?
3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 285.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 75371966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).