[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid

C13H18F4N2O3 — CID 154330797

IUPAC[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N1CC(F)(F)C(F)(F)C1)C1CCCCC1
InChIInChI=1S/C13H18F4N2O3/c14-12(15)6-19(7-13(12,16)17)10(20)9(18-11(21)22)8-4-2-1-3-5-8/h8-9,18H,1-7H2,(H,21,22)/t9-/m0/s1
InChIKeyIGWFKEFHYWMKRB-VIFPVBQESA-N
MW326.29 g/mol
LogP2.32
Rot. Bonds3

About [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid

[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid (PubChem CID 154330797) has the molecular formula C13H18F4N2O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid
PubChem CID154330797
Molecular FormulaC13H18F4N2O3
Molecular Weight326.29 g/mol
Exact Mass326.13
IUPAC Name[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N1CC(F)(F)C(F)(F)C1)C1CCCCC1
InChIInChI=1S/C13H18F4N2O3/c14-12(15)6-19(7-13(12,16)17)10(20)9(18-11(21)22)8-4-2-1-3-5-8/h8-9,18H,1-7H2,(H,21,22)/t9-/m0/s1
InChIKeyIGWFKEFHYWMKRB-VIFPVBQESA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-cyclopentyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 87844260
2-cyclohexyl-2-(cyclopropylamino)acetic acid
CID 43754546
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] N-[(1S)-1-cyclohexyl-2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamate;hydrochloride
CID 174209943
(3R)-1-[(2R)-2-acetamido-2-cyclopentylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124682258
tert-butyl 4-(2-acetamido-2-cyclohexylacetyl)piperazine-1-carboxylate
CID 145446627
[(1R)-1-cyclohexyl-2-hydroxyethyl]carbamic acid
CID 90307661
2-cyclohexyl-2-[(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61190973
2-cyclohexyl-2-(cyclopropylamino)acetamide
CID 60795809
2-cyclohexyl-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 81108488
2-cyclohexyl-2-(4-methylanilino)-1-pyrrolidin-1-ylethanone
CID 175083337
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
CID 158386943

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid (CID 154330797) is [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid is O=C(O)N[C@H](C(=O)N1CC(F)(F)C(F)(F)C1)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid?
The InChIKey is IGWFKEFHYWMKRB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F4N2O3/c14-12(15)6-19(7-13(12,16)17)10(20)9(18-11(21)22)8-4-2-1-3-5-8/h8-9,18H,1-7H2,(H,21,22)/t9-/m0/s1.
What are the key properties of [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid?
[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid has a molecular weight of 326.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamic acid is sourced from PubChem (CID 154330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).