tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

C14H23F2NO5 — CID 134533962

IUPACtert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)COCC1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO5/c1-5-21-11(18)8-20-7-10-6-14(15,16)9-17(10)12(19)22-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPRJXCGVNXCMHMU-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 134533962) has the molecular formula C14H23F2NO5 and a molecular weight of 323.34 g/mol. Its IUPAC name is tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID134533962
Molecular FormulaC14H23F2NO5
Molecular Weight323.34 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)COCC1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO5/c1-5-21-11(18)8-20-7-10-6-14(15,16)9-17(10)12(19)22-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPRJXCGVNXCMHMU-UHFFFAOYSA-N
XLogP2.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 175009502
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 134533962) is tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)COCC1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is PRJXCGVNXCMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO5/c1-5-21-11(18)8-20-7-10-6-14(15,16)9-17(10)12(19)22-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 134533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).