tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate

C16H21F2NO3 — CID 19002668

IUPACtert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-8-4-5-11(19)10-21-12-6-7-13(17)14(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyCYGDDUHAXQLHRU-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 19002668) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID19002668
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-8-4-5-11(19)10-21-12-6-7-13(17)14(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyCYGDDUHAXQLHRU-UHFFFAOYSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Butyl-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 536157
(S)-1-Methyl-2-phenoxymethyl-pyrrolidine
CID 22857691
3-tert-Butyl-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 550849
(S)-2-(3-Fluoro-phenoxymethyl)-1-methyl-pyrrolidine
CID 10262505
N-tert-butyloxycarbonyl4-(p-fluorophenoxymethyl)piperidine
CID 15512457
(R)-2-(3-Fluoro-phenoxymethyl)-1-methyl-pyrrolidine
CID 22857692
(S)-2-(2,3-Difluoro-phenoxymethyl)-1-methyl-pyrrolidine
CID 22857693
(S)-2-(3,4-Difluoro-phenoxymethyl)-1-methyl-pyrrolidine
CID 22857695
(S)-2-(3,5-Difluoro-phenoxymethyl)-1-methyl-pyrrolidine
CID 22857696
US10662159, Example 57
CID 138619105
(2S)-1-methyl-2-[(1R)-1-phenoxyethyl]pyrrolidine
CID 122185340
1-Methyl-2-(1-phenoxyethyl)pyrrolidine
CID 122185341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate (CID 19002668) is tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is CYGDDUHAXQLHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-8-4-5-11(19)10-21-12-6-7-13(17)14(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19002668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).