(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol

C16H25NO4S — CID 129421409

IUPAC(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
SMILESCCc1cccc(OC[C@H](O)CN(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H25NO4S/c1-3-13-5-4-6-16(9-13)21-11-15(18)10-17(2)14-7-8-22(19,20)12-14/h4-6,9,14-15,18H,3,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyOODDJRODUQQROE-LSDHHAIUSA-N
MW327.45 g/mol
LogP1.11
Rot. Bonds7

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

(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol (PubChem CID 129421409) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
PubChem CID129421409
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
SMILESCCc1cccc(OC[C@H](O)CN(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H25NO4S/c1-3-13-5-4-6-16(9-13)21-11-15(18)10-17(2)14-7-8-22(19,20)12-14/h4-6,9,14-15,18H,3,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyOODDJRODUQQROE-LSDHHAIUSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-(aminomethyl)phenoxy]-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 43253511
N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 129420010
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 23741964
1-[cyclohexyl(methyl)amino]-3-[3-[(4-ethylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211246
(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 124628940
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-(dicyclopropylmethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 60713290
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124764964
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol (CID 129421409) is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol is CCc1cccc(OC[C@H](O)CN(C)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol?
The InChIKey is OODDJRODUQQROE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-13-5-4-6-16(9-13)21-11-15(18)10-17(2)14-7-8-22(19,20)12-14/h4-6,9,14-15,18H,3,7-8,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol?
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol has a molecular weight of 327.45 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 129421409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).