tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate

C16H23FN2O3 — CID 170905133

IUPACtert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1F
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-11(13(18)9-19)10-5-6-14(21-4)12(17)7-10/h5-7,11,13H,8-9,18H2,1-4H3/t11-,13+/m1/s1
InChIKeyXPLDDJHQRQYTAU-YPMHNXCESA-N
MW310.37 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 170905133) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID170905133
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nametert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1F
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-11(13(18)9-19)10-5-6-14(21-4)12(17)7-10/h5-7,11,13H,8-9,18H2,1-4H3/t11-,13+/m1/s1
InChIKeyXPLDDJHQRQYTAU-YPMHNXCESA-N
XLogP2.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 170905133) is tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1F.
What is the InChIKey of tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is XPLDDJHQRQYTAU-YPMHNXCESA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-11(13(18)9-19)10-5-6-14(21-4)12(17)7-10/h5-7,11,13H,8-9,18H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170905133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).