tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate

C15H25F4N3O3 — CID 86596622

IUPACtert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C15H25F4N3O3/c1-13(2,3)25-12(24)21-10(6-4-5-7-20)11(23)22-8-14(16,17)15(18,19)9-22/h10H,4-9,20H2,1-3H3,(H,21,24)/t10-/m0/s1
InChIKeyMTLXBIGZTDGXCC-JTQLQIEISA-N
MW371.38 g/mol
LogP2.12
Rot. Bonds6

About tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate (PubChem CID 86596622) has the molecular formula C15H25F4N3O3 and a molecular weight of 371.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate
PubChem CID86596622
Molecular FormulaC15H25F4N3O3
Molecular Weight371.38 g/mol
Exact Mass371.18
IUPAC Nametert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C15H25F4N3O3/c1-13(2,3)25-12(24)21-10(6-4-5-7-20)11(23)22-8-14(16,17)15(18,19)9-22/h10H,4-9,20H2,1-3H3,(H,21,24)/t10-/m0/s1
InChIKeyMTLXBIGZTDGXCC-JTQLQIEISA-N
XLogP2.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
CID 86596623
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 134519750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate (CID 86596622) is tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate?
The InChIKey is MTLXBIGZTDGXCC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25F4N3O3/c1-13(2,3)25-12(24)21-10(6-4-5-7-20)11(23)22-8-14(16,17)15(18,19)9-22/h10H,4-9,20H2,1-3H3,(H,21,24)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate has a molecular weight of 371.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate is sourced from PubChem (CID 86596622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).