(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C30H34F4N2O8 — CID 158469007

IUPAC(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(C(F)F)N(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/2C15H17F2NO4/c2*16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h2*1-5,11-13H,6-9H2,(H,19,20)/t11-,12?;11-,12-/m10/s1
InChIKeyHGCPXPAUMNKCBR-YKKIRPPPSA-N
MW626.60 g/mol
LogP5.51
Rot. Bonds8

About (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 158469007) has the molecular formula C30H34F4N2O8 and a molecular weight of 626.60 g/mol. Its IUPAC name is (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID158469007
Molecular FormulaC30H34F4N2O8
Molecular Weight626.60 g/mol
Exact Mass626.23
IUPAC Name(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(C(F)F)N(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/2C15H17F2NO4/c2*16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h2*1-5,11-13H,6-9H2,(H,19,20)/t11-,12?;11-,12-/m10/s1
InChIKeyHGCPXPAUMNKCBR-YKKIRPPPSA-N
XLogP5.51
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
CID 158802302
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 118495982
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 158469007) is (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is O=C(O)[C@@H]1CCC(C(F)F)N(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is HGCPXPAUMNKCBR-YKKIRPPPSA-N. The full InChI is InChI=1S/2C15H17F2NO4/c2*16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h2*1-5,11-13H,6-9H2,(H,19,20)/t11-,12?;11-,12-/m10/s1.
What are the key properties of (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 626.60 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 158469007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).