trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide

C12H12F2N2O4 — CID 94671224

IUPACtrans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12F2N2O4/c13-8-2-1-6(3-9(8)14)11(17)5-15-12(18)7-4-10(7)16(19)20/h1-3,7,10-11,17H,4-5H2,(H,15,18)/t7-,10-,11-/m0/s1
InChIKeyXUWJWTHIBSRQSN-SWPVVBRQSA-N
MW286.23 g/mol
LogP0.78
Rot. Bonds5

About trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 94671224) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID94671224
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Nametrans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12F2N2O4/c13-8-2-1-6(3-9(8)14)11(17)5-15-12(18)7-4-10(7)16(19)20/h1-3,7,10-11,17H,4-5H2,(H,15,18)/t7-,10-,11-/m0/s1
InChIKeyXUWJWTHIBSRQSN-SWPVVBRQSA-N
XLogP0.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
CID 95630200
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
CID 42959545
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylcyclopropane-1-carboxamide
CID 110885456
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
CID 66006149
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 82116875
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110885515
(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 97029900
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 55652815
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82315318

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide (CID 94671224) is trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide is O=C(NC[C@H](O)c1ccc(F)c(F)c1)[C@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is XUWJWTHIBSRQSN-SWPVVBRQSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-8-2-1-6(3-9(8)14)11(17)5-15-12(18)7-4-10(7)16(19)20/h1-3,7,10-11,17H,4-5H2,(H,15,18)/t7-,10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 286.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 94671224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).