methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate

C16H22ClNO5S — CID 169321080

IUPACmethyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H22ClNO5S/c1-22-16(19)6-7-24(20,21)11-15-9-18-14(10-23-15)8-12-2-4-13(17)5-3-12/h2-5,14-15,18H,6-11H2,1H3/t14-,15+/m0/s1
InChIKeyVSBXCUMEQJPQRN-LSDHHAIUSA-N
MW375.87 g/mol
LogP1.22
Rot. Bonds7

About methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate

methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate (PubChem CID 169321080) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate
PubChem CID169321080
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Namemethyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H22ClNO5S/c1-22-16(19)6-7-24(20,21)11-15-9-18-14(10-23-15)8-12-2-4-13(17)5-3-12/h2-5,14-15,18H,6-11H2,1H3/t14-,15+/m0/s1
InChIKeyVSBXCUMEQJPQRN-LSDHHAIUSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]acetate
CID 170364767
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfinylmethyl)morpholine
CID 170360871
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholine;hydrochloride
CID 155765890
1-[[5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl]piperidin-2-one
CID 155577011
(1S)-1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol
CID 170360607
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)morpholine
CID 163211298
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 126641966
(5S)-5-[(4-chlorophenyl)methyl]-2-phenylmorpholine
CID 169042690
2-(methoxymethyl)-5-[(4-methylphenyl)methyl]morpholine
CID 145267911
3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-ol
CID 155765794
(5-benzylmorpholin-2-yl)methylcarbamic acid;hydrochloride
CID 142750674
(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 77174815

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate?
The IUPAC name of methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate (CID 169321080) is methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)C[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate?
The InChIKey is VSBXCUMEQJPQRN-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c1-22-16(19)6-7-24(20,21)11-15-9-18-14(10-23-15)8-12-2-4-13(17)5-3-12/h2-5,14-15,18H,6-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate?
methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate has a molecular weight of 375.87 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate is sourced from PubChem (CID 169321080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).