[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

C13H17Cl2FN3O2+ — CID 9377226

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FN3O2/c1-6(8-4-11(16)10(15)5-9(8)14)18-7(2)12(20)19-13(21)17-3/h4-7,18H,1-3H3,(H2,17,19,20,21)/p+1/t6-,7-/m1/s1
InChIKeyVOSCBTQOLFUVAA-RNFRBKRXSA-O
MW337.20 g/mol
LogP1.60
Rot. Bonds4

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9377226) has the molecular formula C13H17Cl2FN3O2+ and a molecular weight of 337.20 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
PubChem CID9377226
Molecular FormulaC13H17Cl2FN3O2+
Molecular Weight337.20 g/mol
Exact Mass336.07
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FN3O2/c1-6(8-4-11(16)10(15)5-9(8)14)18-7(2)12(20)19-13(21)17-3/h4-7,18H,1-3H3,(H2,17,19,20,21)/p+1/t6-,7-/m1/s1
InChIKeyVOSCBTQOLFUVAA-RNFRBKRXSA-O
XLogP1.60
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8639633
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639422
[(1R)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9368913
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8639878
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8639875
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639913
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753061
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247
(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide
CID 8639441
2-(5-chloro-2-fluoroanilino)-N-(methylcarbamoyl)propanamide
CID 43385595
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (CID 9377226) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is VOSCBTQOLFUVAA-RNFRBKRXSA-O. The full InChI is InChI=1S/C13H16Cl2FN3O2/c1-6(8-4-11(16)10(15)5-9(8)14)18-7(2)12(20)19-13(21)17-3/h4-7,18H,1-3H3,(H2,17,19,20,21)/p+1/t6-,7-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 337.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9377226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).