tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate

C13H22F2N4O2 — CID 166069971

IUPACtert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)[C@@H](N)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C13H22F2N4O2/c1-8(18-11(20)21-12(2,3)4)10(17)19-7-13(14,15)5-9(19)6-16/h8-10H,5,7,17H2,1-4H3,(H,18,20)/t8?,9-,10-/m0/s1
InChIKeyVWHDOIVHDINGDF-AGROOBSYSA-N
MW304.34 g/mol
LogP1.42
Rot. Bonds3

About tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 166069971) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate
PubChem CID166069971
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)[C@@H](N)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C13H22F2N4O2/c1-8(18-11(20)21-12(2,3)4)10(17)19-7-13(14,15)5-9(19)6-16/h8-10H,5,7,17H2,1-4H3,(H,18,20)/t8?,9-,10-/m0/s1
InChIKeyVWHDOIVHDINGDF-AGROOBSYSA-N
XLogP1.42
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[1-cyano-1-(methylamino)propan-2-yl]carbamate
CID 102730560
tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
CID 102730571
[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 138683945
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate (CID 166069971) is tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)[C@@H](N)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate?
The InChIKey is VWHDOIVHDINGDF-AGROOBSYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-8(18-11(20)21-12(2,3)4)10(17)19-7-13(14,15)5-9(19)6-16/h8-10H,5,7,17H2,1-4H3,(H,18,20)/t8?,9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 166069971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).