methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C19H29F2NO5 — CID 131730448

IUPACmethyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@@H](CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C19H29F2NO5/c1-3-27-17(24)12-16(23)14-6-9-22(18(25)26-2)15(11-14)10-13-4-7-19(20,21)8-5-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXZTNWJVNLPMUNT-CABCVRRESA-N
MW389.44 g/mol
LogP3.57
Rot. Bonds6

About methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 131730448) has the molecular formula C19H29F2NO5 and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID131730448
Molecular FormulaC19H29F2NO5
Molecular Weight389.44 g/mol
Exact Mass389.20
IUPAC Namemethyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@@H](CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C19H29F2NO5/c1-3-27-17(24)12-16(23)14-6-9-22(18(25)26-2)15(11-14)10-13-4-7-19(20,21)8-5-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXZTNWJVNLPMUNT-CABCVRRESA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4S)-2-(cyclohexylmethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68503080
2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731611
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 68503034
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730446
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
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
dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
CID 124563777
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 131730448) is methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@@H]1CCN(C(=O)OC)[C@@H](CC2CCC(F)(F)CC2)C1.
What is the InChIKey of methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is XZTNWJVNLPMUNT-CABCVRRESA-N. The full InChI is InChI=1S/C19H29F2NO5/c1-3-27-17(24)12-16(23)14-6-9-22(18(25)26-2)15(11-14)10-13-4-7-19(20,21)8-5-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-[(4,4-difluorocyclohexyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 131730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).