methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate

C13H21NO5 — CID 68503034

IUPACmethyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@H](C)C1
InChIInChI=1S/C13H21NO5/c1-4-19-12(16)8-11(15)10-5-6-14(9(2)7-10)13(17)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyMMOABNWPBIUOPV-NXEZZACHSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds4

About methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate

methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate (PubChem CID 68503034) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
PubChem CID68503034
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@H](C)C1
InChIInChI=1S/C13H21NO5/c1-4-19-12(16)8-11(15)10-5-6-14(9(2)7-10)13(17)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyMMOABNWPBIUOPV-NXEZZACHSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991
methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730446
methyl (2R,4S)-2-(cyclohexylmethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68503080
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730448
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66734769
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 158663227
methyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate
CID 145048176

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate (CID 68503034) is methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate is CCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@H](C)C1.
What is the InChIKey of methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is MMOABNWPBIUOPV-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-19-12(16)8-11(15)10-5-6-14(9(2)7-10)13(17)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate?
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 68503034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).