tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium

C14H19ClFNO3S — CID 173470566

IUPACtert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium
SMILESCOC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cccc(F)c1Cl
InChIInChI=1S/C14H19ClFNO3S/c1-14(2,3)21(19)17-11(8-12(18)20-4)9-6-5-7-10(16)13(9)15/h5-7,11,17H,8H2,1-4H3/t11-,21?/m0/s1
InChIKeyYVJIRJKUYKXGHE-QHIQZGGMSA-N
MW335.83 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium (PubChem CID 173470566) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium
PubChem CID173470566
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Nametert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium
SMILESCOC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cccc(F)c1Cl
InChIInChI=1S/C14H19ClFNO3S/c1-14(2,3)21(19)17-11(8-12(18)20-4)9-6-5-7-10(16)13(9)15/h5-7,11,17H,8H2,1-4H3/t11-,21?/m0/s1
InChIKeyYVJIRJKUYKXGHE-QHIQZGGMSA-N
XLogP3.14
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
(2R)-2-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 130642132
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003778
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 60602682
[1-(2-chloro-3-fluorophenyl)-3-ethylpentyl]hydrazine
CID 105331064

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium (CID 173470566) is tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium is COC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cccc(F)c1Cl.
What is the InChIKey of tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium?
The InChIKey is YVJIRJKUYKXGHE-QHIQZGGMSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-14(2,3)21(19)17-11(8-12(18)20-4)9-6-5-7-10(16)13(9)15/h5-7,11,17H,8H2,1-4H3/t11-,21?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium has a molecular weight of 335.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-(2-chloro-3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-oxidosulfanium is sourced from PubChem (CID 173470566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).