methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate

C10H18FNO2 — CID 155201090

IUPACmethyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](F)CN1C(C)(C)C
InChIInChI=1S/C10H18FNO2/c1-10(2,3)12-6-7(11)5-8(12)9(13)14-4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyMKHATOFWQJUPTO-JGVFFNPUSA-N
MW203.26 g/mol
LogP1.37
Rot. Bonds1

About methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate

methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 155201090) has the molecular formula C10H18FNO2 and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID155201090
Molecular FormulaC10H18FNO2
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Namemethyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](F)CN1C(C)(C)C
InChIInChI=1S/C10H18FNO2/c1-10(2,3)12-6-7(11)5-8(12)9(13)14-4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyMKHATOFWQJUPTO-JGVFFNPUSA-N
XLogP1.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate (CID 155201090) is methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](F)CN1C(C)(C)C.
What is the InChIKey of methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is MKHATOFWQJUPTO-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-10(2,3)12-6-7(11)5-8(12)9(13)14-4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 203.26 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 155201090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).