tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C18H27FN2O2 — CID 172577655

IUPACtert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CF
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21-11-10-15(16(21)12-19)20(4)13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyIUBASDIDYGNTLL-HZPDHXFCSA-N
MW322.42 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 172577655) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID172577655
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CF
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21-11-10-15(16(21)12-19)20(4)13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyIUBASDIDYGNTLL-HZPDHXFCSA-N
XLogP3.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 172577655) is tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate is CN(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CF.
What is the InChIKey of tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is IUBASDIDYGNTLL-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21-11-10-15(16(21)12-19)20(4)13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 172577655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).