4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate

C15H16F2NO4- — CID 152747998

IUPAC4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
SMILESCC1(C(=O)[O-])CC(F)(F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO4/c1-14(12(19)20)10-15(16,17)7-8-18(14)13(21)22-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)/p-1
InChIKeyMLSIYZLMRQGNED-UHFFFAOYSA-M
MW312.29 g/mol
LogP1.56
Rot. Bonds3

About 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate

4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate (PubChem CID 152747998) has the molecular formula C15H16F2NO4- and a molecular weight of 312.29 g/mol. Its IUPAC name is 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
PubChem CID152747998
Molecular FormulaC15H16F2NO4-
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
SMILESCC1(C(=O)[O-])CC(F)(F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO4/c1-14(12(19)20)10-15(16,17)7-8-18(14)13(21)22-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)/p-1
InChIKeyMLSIYZLMRQGNED-UHFFFAOYSA-M
XLogP1.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 90811626
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 59548489

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate?
The IUPAC name of 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate (CID 152747998) is 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate.
What is the SMILES notation for 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate?
The canonical SMILES for 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate is CC1(C(=O)[O-])CC(F)(F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate?
The InChIKey is MLSIYZLMRQGNED-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F2NO4/c1-14(12(19)20)10-15(16,17)7-8-18(14)13(21)22-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)/p-1.
What are the key properties of 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate?
4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate is sourced from PubChem (CID 152747998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).