(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol

C13H18FNO3S — CID 71050039

IUPAC(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18FNO3S/c14-7-12(15)13(16)10-3-1-9(2-4-10)11-5-6-19(17,18)8-11/h1-4,11-13,16H,5-8,15H2/t11?,12-,13-/m1/s1
InChIKeyVACALSPGEPDTNZ-VFRRUGBOSA-N
MW287.36 g/mol
LogP0.92
Rot. Bonds4

About (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol

(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol (PubChem CID 71050039) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol
PubChem CID71050039
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18FNO3S/c14-7-12(15)13(16)10-3-1-9(2-4-10)11-5-6-19(17,18)8-11/h1-4,11-13,16H,5-8,15H2/t11?,12-,13-/m1/s1
InChIKeyVACALSPGEPDTNZ-VFRRUGBOSA-N
XLogP0.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol?
The IUPAC name of (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol (CID 71050039) is (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol.
What is the SMILES notation for (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol?
The canonical SMILES for (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol is N[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol?
The InChIKey is VACALSPGEPDTNZ-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H18FNO3S/c14-7-12(15)13(16)10-3-1-9(2-4-10)11-5-6-19(17,18)8-11/h1-4,11-13,16H,5-8,15H2/t11?,12-,13-/m1/s1.
What are the key properties of (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol?
(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol is sourced from PubChem (CID 71050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).