(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol

C14H20ClNO4S — CID 2093688

IUPAC(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
SMILESO=S1(=O)CC[C@@H](NC[C@H](O)COCc2ccccc2Cl)C1
InChIInChI=1S/C14H20ClNO4S/c15-14-4-2-1-3-11(14)8-20-9-13(17)7-16-12-5-6-21(18,19)10-12/h1-4,12-13,16-17H,5-10H2/t12-,13+/m1/s1
InChIKeyLPPRHDBDOHFSOY-OLZOCXBDSA-N
MW333.84 g/mol
LogP0.99
Rot. Bonds7

About (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol

(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol (PubChem CID 2093688) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
PubChem CID2093688
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
SMILESO=S1(=O)CC[C@@H](NC[C@H](O)COCc2ccccc2Cl)C1
InChIInChI=1S/C14H20ClNO4S/c15-14-4-2-1-3-11(14)8-20-9-13(17)7-16-12-5-6-21(18,19)10-12/h1-4,12-13,16-17H,5-10H2/t12-,13+/m1/s1
InChIKeyLPPRHDBDOHFSOY-OLZOCXBDSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
1-[(2-chlorophenyl)methoxy]-3-(cyclopropylamino)propan-2-ol
CID 43090643
1-[(2-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol;oxalic acid
CID 126456729
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
1-[(1,1-dioxothian-3-yl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 63922347
1-(cyclopropylamino)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 3604770
(2R)-1-(1-adamantylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 7984944
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 25473248
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 6591054
1-[(1,1-dioxothiolan-3-yl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633933
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
CID 60633976

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol (CID 2093688) is (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol is O=S1(=O)CC[C@@H](NC[C@H](O)COCc2ccccc2Cl)C1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol?
The InChIKey is LPPRHDBDOHFSOY-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c15-14-4-2-1-3-11(14)8-20-9-13(17)7-16-12-5-6-21(18,19)10-12/h1-4,12-13,16-17H,5-10H2/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol?
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol has a molecular weight of 333.84 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 2093688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).