5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid

C14H23F2NO4 — CID 118102746

IUPAC5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCCCC(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-9-14(15,16)8-10(17)6-4-5-7-11(18)19/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyJXXINICRRUYRAE-SNVBAGLBSA-N
MW307.34 g/mol
LogP3.28
Rot. Bonds5

About 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid

5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid (PubChem CID 118102746) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid
PubChem CID118102746
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCCCC(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-9-14(15,16)8-10(17)6-4-5-7-11(18)19/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyJXXINICRRUYRAE-SNVBAGLBSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid?
The IUPAC name of 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid (CID 118102746) is 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid?
The InChIKey is JXXINICRRUYRAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-9-14(15,16)8-10(17)6-4-5-7-11(18)19/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid?
5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid is sourced from PubChem (CID 118102746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).