(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid

C15H20F2N2O2 — CID 67231367

IUPAC(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)18-13-8-19(14(20)21)7-11(13)10-5-4-9(16)6-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyPGSNKICTZXPVMC-WCQYABFASA-N
MW298.33 g/mol
LogP2.80
Rot. Bonds2

About (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 67231367) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID67231367
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)18-13-8-19(14(20)21)7-11(13)10-5-4-9(16)6-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyPGSNKICTZXPVMC-WCQYABFASA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid (CID 67231367) is (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PGSNKICTZXPVMC-WCQYABFASA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(2,3)18-13-8-19(14(20)21)7-11(13)10-5-4-9(16)6-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67231367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).