tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate

C15H21FN2O2 — CID 67135442

IUPACtert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccccc2F)[C@H](N)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-8-11(13(17)9-18)10-6-4-5-7-12(10)16/h4-7,11,13H,8-9,17H2,1-3H3/t11?,13-/m1/s1
InChIKeyWKQFPVZPKMAOHI-GLGOKHISSA-N
MW280.34 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67135442) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67135442
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccccc2F)[C@H](N)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-8-11(13(17)9-18)10-6-4-5-7-12(10)16/h4-7,11,13H,8-9,17H2,1-3H3/t11?,13-/m1/s1
InChIKeyWKQFPVZPKMAOHI-GLGOKHISSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 166305226
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one
CID 138057098
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate (CID 67135442) is tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccccc2F)[C@H](N)C1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is WKQFPVZPKMAOHI-GLGOKHISSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-8-11(13(17)9-18)10-6-4-5-7-12(10)16/h4-7,11,13H,8-9,17H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67135442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).