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

C15H17F2NO4 — CID 71226024

IUPAC(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17F2NO4/c16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyDLCYHTMYWMYMDB-RYUDHWBXSA-N
MW313.30 g/mol
LogP2.75
Rot. Bonds4

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

(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 71226024) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID71226024
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17F2NO4/c16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyDLCYHTMYWMYMDB-RYUDHWBXSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 71226024) is (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is DLCYHTMYWMYMDB-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-13(17)12-7-6-11(14(19)20)8-18(12)15(21)22-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71226024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).