(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol

C15H22FNO4S — CID 129420010

IUPAC(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESCN(C[C@H](O)COCc1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO4S/c1-17(13-6-7-22(19,20)11-13)8-14(18)10-21-9-12-4-2-3-5-15(12)16/h2-5,13-14,18H,6-11H2,1H3/t13-,14-/m0/s1
InChIKeyPBXSPBSLSXUGSR-KBPBESRZSA-N
MW331.41 g/mol
LogP0.82
Rot. Bonds7

About (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol (PubChem CID 129420010) has the molecular formula C15H22FNO4S and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
PubChem CID129420010
Molecular FormulaC15H22FNO4S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESCN(C[C@H](O)COCc1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO4S/c1-17(13-6-7-22(19,20)11-13)8-14(18)10-21-9-12-4-2-3-5-15(12)16/h2-5,13-14,18H,6-11H2,1H3/t13-,14-/m0/s1
InChIKeyPBXSPBSLSXUGSR-KBPBESRZSA-N
XLogP0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
CID 129421409
1-[cyclobutyl(methyl)amino]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111488960
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
1-(cyclopropylamino)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 3604770
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
(2S)-1-[(2-fluorophenyl)methoxy]-3-(N,2,4-trimethylanilino)propan-2-ol
CID 51964301
2-N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831150
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113056066
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 40643612
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol (CID 129420010) is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol is CN(C[C@H](O)COCc1ccccc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The InChIKey is PBXSPBSLSXUGSR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22FNO4S/c1-17(13-6-7-22(19,20)11-13)8-14(18)10-21-9-12-4-2-3-5-15(12)16/h2-5,13-14,18H,6-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol has a molecular weight of 331.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 129420010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).