methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

C36H44N4O12S2 — CID 66735043

IUPACmethyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1.COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/2C18H22N2O6S/c2*1-25-18(22)20-8-7-13(16-11-17(21)19-26-16)10-14(20)9-12-3-5-15(6-4-12)27(2,23)24/h2*3-6,11,13-14H,7-10H2,1-2H3,(H,19,21)
InChIKeyBNGDMAXVCWLHFY-UHFFFAOYSA-N
MW788.90 g/mol
LogP3.86
Rot. Bonds8

About methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 66735043) has the molecular formula C36H44N4O12S2 and a molecular weight of 788.90 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID66735043
Molecular FormulaC36H44N4O12S2
Molecular Weight788.90 g/mol
Exact Mass788.24
IUPAC Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1.COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/2C18H22N2O6S/c2*1-25-18(22)20-8-7-13(16-11-17(21)19-26-16)10-14(20)9-12-3-5-15(6-4-12)27(2,23)24/h2*3-6,11,13-14H,7-10H2,1-2H3,(H,19,21)
InChIKeyBNGDMAXVCWLHFY-UHFFFAOYSA-N
XLogP3.86
TPSA219.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 66735065
methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
CID 87477940
methyl (2S,4R)-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 68503801
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66731817
methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 159844224
benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66739232
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 66735043) is methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1.COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is BNGDMAXVCWLHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N2O6S/c2*1-25-18(22)20-8-7-13(16-11-17(21)19-26-16)10-14(20)9-12-3-5-15(6-4-12)27(2,23)24/h2*3-6,11,13-14H,7-10H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 788.90 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66735043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).