1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid

C16H21F2NO2 — CID 145446628

IUPAC1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(F)cc(C2CN(C(C)(C)C)CC2C(=O)O)cc1F
InChIInChI=1S/C16H21F2NO2/c1-9-13(17)5-10(6-14(9)18)11-7-19(16(2,3)4)8-12(11)15(20)21/h5-6,11-12H,7-8H2,1-4H3,(H,20,21)
InChIKeyHQFXNLSSMDMCSF-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.17
Rot. Bonds2

About 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid

1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 145446628) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID145446628
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(F)cc(C2CN(C(C)(C)C)CC2C(=O)O)cc1F
InChIInChI=1S/C16H21F2NO2/c1-9-13(17)5-10(6-14(9)18)11-7-19(16(2,3)4)8-12(11)15(20)21/h5-6,11-12H,7-8H2,1-4H3,(H,20,21)
InChIKeyHQFXNLSSMDMCSF-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 145446628) is 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1c(F)cc(C2CN(C(C)(C)C)CC2C(=O)O)cc1F.
What is the InChIKey of 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HQFXNLSSMDMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-9-13(17)5-10(6-14(9)18)11-7-19(16(2,3)4)8-12(11)15(20)21/h5-6,11-12H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145446628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).