(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C16H19NO6 — CID 124650170

IUPAC(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO6/c1-11(18)23-14-7-13(15(19)20)8-17(9-14)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyVDWSHFYWUQLIJC-KGLIPLIRSA-N
MW321.33 g/mol
LogP1.66
Rot. Bonds4

About (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 124650170) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID124650170
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO6/c1-11(18)23-14-7-13(15(19)20)8-17(9-14)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyVDWSHFYWUQLIJC-KGLIPLIRSA-N
XLogP1.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 124650170) is (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is CC(=O)O[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is VDWSHFYWUQLIJC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO6/c1-11(18)23-14-7-13(15(19)20)8-17(9-14)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 124650170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).