[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

C18H19ClFN2O3+ — CID 2577694

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/p+1/t11-/m0/s1
InChIKeyHBFXHZJBWGYLTD-NSHDSACASA-O
MW365.81 g/mol
LogP2.25
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (PubChem CID 2577694) has the molecular formula C18H19ClFN2O3+ and a molecular weight of 365.81 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
PubChem CID2577694
Molecular FormulaC18H19ClFN2O3+
Molecular Weight365.81 g/mol
Exact Mass365.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/p+1/t11-/m0/s1
InChIKeyHBFXHZJBWGYLTD-NSHDSACASA-O
XLogP2.25
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (CID 2577694) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1c(F)cccc1Cl.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The InChIKey is HBFXHZJBWGYLTD-NSHDSACASA-O. The full InChI is InChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/p+1/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium has a molecular weight of 365.81 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 2577694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).