tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate

C16H21F2NO3 — CID 67402962

IUPACtert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(c2ccc(F)c(F)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-12(17)13(18)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyWRSRGXVXQARLHR-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate

tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate (PubChem CID 67402962) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate
PubChem CID67402962
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(c2ccc(F)c(F)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-12(17)13(18)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyWRSRGXVXQARLHR-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate (CID 67402962) is tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate is COC1(c2ccc(F)c(F)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is WRSRGXVXQARLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-15(2,3)22-14(20)19-8-7-16(10-19,21-4)11-5-6-12(17)13(18)9-11/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67402962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).