tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate

C14H21F2N3O3 — CID 175009502

IUPACtert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN(CC1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)CC#N
InChIInChI=1S/C14H21F2N3O3/c1-13(2,3)22-12(21)19-9-14(15,16)7-10(19)8-18(4)11(20)5-6-17/h10H,5,7-9H2,1-4H3
InChIKeyZYJAJNNUIACLOW-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 175009502) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID175009502
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN(CC1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)CC#N
InChIInChI=1S/C14H21F2N3O3/c1-13(2,3)22-12(21)19-9-14(15,16)7-10(19)8-18(4)11(20)5-6-17/h10H,5,7-9H2,1-4H3
InChIKeyZYJAJNNUIACLOW-UHFFFAOYSA-N
XLogP2.00
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134533962
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 175009502) is tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate is CN(CC1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)CC#N.
What is the InChIKey of tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is ZYJAJNNUIACLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-13(2,3)22-12(21)19-9-14(15,16)7-10(19)8-18(4)11(20)5-6-17/h10H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-cyanoacetyl)-methylamino]methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 175009502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).