methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C20H26N2O7S — CID 74226831

IUPACmethyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CSc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H26N2O7S/c1-26-16-5-4-14(10-17(16)27-2)30-12-18(23)21-8-6-13(7-9-21)22-15(19(24)28-3)11-29-20(22)25/h4-5,10,13,15H,6-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyXLCAGLWWWKSYAH-HNNXBMFYSA-N
MW438.50 g/mol
LogP1.78
Rot. Bonds7

About methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 74226831) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID74226831
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Namemethyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CSc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H26N2O7S/c1-26-16-5-4-14(10-17(16)27-2)30-12-18(23)21-8-6-13(7-9-21)22-15(19(24)28-3)11-29-20(22)25/h4-5,10,13,15H,6-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyXLCAGLWWWKSYAH-HNNXBMFYSA-N
XLogP1.78
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3682418
(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74225021
1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 5016051
methyl 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3864373
methyl (4R)-3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 23881553
methyl 3-[1-[2-(furan-2-carbonylamino)acetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3852671
methyl 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3518759
methyl (4R)-3-[1-(4,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 23941107
ethyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3791424
ethyl (4S)-2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74229563
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
methyl 3-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3578928

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 74226831) is methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CSc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is XLCAGLWWWKSYAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-26-16-5-4-14(10-17(16)27-2)30-12-18(23)21-8-6-13(7-9-21)22-15(19(24)28-3)11-29-20(22)25/h4-5,10,13,15H,6-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74226831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).