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

C15H21FN2O2 — CID 67231523

IUPAC(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)17-13-9-18(14(19)20)8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyGGUJLCXHGRUCOV-QWHCGFSZSA-N
MW280.34 g/mol
LogP2.66
Rot. Bonds2

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

(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 67231523) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID67231523
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)17-13-9-18(14(19)20)8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyGGUJLCXHGRUCOV-QWHCGFSZSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.66
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-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 67231523) is (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)N[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GGUJLCXHGRUCOV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)17-13-9-18(14(19)20)8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 2.66, 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-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67231523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).