tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate

C12H17F2N3O3 — CID 171445931

IUPACtert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2N3O3/c1-11(2,3)20-10(19)16-6-9(18)17-7-12(13,14)5-8(17)15-4/h8H,5-7H2,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyFSLYWHJIRWOGSU-QMMMGPOBSA-N
MW289.28 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 171445931) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID171445931
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Nametert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2N3O3/c1-11(2,3)20-10(19)16-6-9(18)17-7-12(13,14)5-8(17)15-4/h8H,5-7H2,1-3H3,(H,16,19)/t8-/m0/s1
InChIKeyFSLYWHJIRWOGSU-QMMMGPOBSA-N
XLogP1.62
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849
tert-butyl N-[2-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)-2-oxoethyl]carbamate
CID 178127764
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
tert-butyl N-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethyl]carbamate
CID 178127207
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 171445931) is tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate is [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is FSLYWHJIRWOGSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-11(2,3)20-10(19)16-6-9(18)17-7-12(13,14)5-8(17)15-4/h8H,5-7H2,1-3H3,(H,16,19)/t8-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 289.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 171445931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).