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

C14H18Cl2FN2O+ — CID 8639422

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CC1
InChIInChI=1S/C14H17Cl2FN2O/c1-7(10-5-13(17)12(16)6-11(10)15)18-8(2)14(20)19-9-3-4-9/h5-9,18H,3-4H2,1-2H3,(H,19,20)/p+1/t7-,8+/m1/s1
InChIKeyMIPUCCNSHJQMLW-SFYZADRCSA-O
MW320.22 g/mol
LogP2.42
Rot. Bonds5

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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (PubChem CID 8639422) has the molecular formula C14H18Cl2FN2O+ and a molecular weight of 320.22 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
PubChem CID8639422
Molecular FormulaC14H18Cl2FN2O+
Molecular Weight320.22 g/mol
Exact Mass319.08
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CC1
InChIInChI=1S/C14H17Cl2FN2O/c1-7(10-5-13(17)12(16)6-11(10)15)18-8(2)14(20)19-9-3-4-9/h5-9,18H,3-4H2,1-2H3,(H,19,20)/p+1/t7-,8+/m1/s1
InChIKeyMIPUCCNSHJQMLW-SFYZADRCSA-O
XLogP2.42
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8639633
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9377226
(2S)-N-cyclopropyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-phenylacetamide
CID 9044058
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750
[(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-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
(2R)-2-(3-chloro-4-fluorophenoxy)-N-cyclopropylpropanamide
CID 7751160
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
2-(3-chloro-4-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 47218027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (CID 8639422) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is C[C@H]([NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The InChIKey is MIPUCCNSHJQMLW-SFYZADRCSA-O. The full InChI is InChI=1S/C14H17Cl2FN2O/c1-7(10-5-13(17)12(16)6-11(10)15)18-8(2)14(20)19-9-3-4-9/h5-9,18H,3-4H2,1-2H3,(H,19,20)/p+1/t7-,8+/m1/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium has a molecular weight of 320.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is sourced from PubChem (CID 8639422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).