(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C22H25NO5 — CID 67304153

IUPAC(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H](O)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(21(26)27)12-18(24)14-23(13-16-8-4-2-5-9-16)19(22)20(25)28-15-17-10-6-3-7-11-17/h2-11,18-19,24H,12-15H2,1H3,(H,26,27)/t18-,19+,22-/m0/s1
InChIKeyZIPQHJZXHKWNPF-JQVVWYNYSA-N
MW383.44 g/mol
LogP2.46
Rot. Bonds6

About (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 67304153) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID67304153
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H](O)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(21(26)27)12-18(24)14-23(13-16-8-4-2-5-9-16)19(22)20(25)28-15-17-10-6-3-7-11-17/h2-11,18-19,24H,12-15H2,1H3,(H,26,27)/t18-,19+,22-/m0/s1
InChIKeyZIPQHJZXHKWNPF-JQVVWYNYSA-N
XLogP2.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 67304153) is (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is C[C@]1(C(=O)O)C[C@H](O)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is ZIPQHJZXHKWNPF-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(21(26)27)12-18(24)14-23(13-16-8-4-2-5-9-16)19(22)20(25)28-15-17-10-6-3-7-11-17/h2-11,18-19,24H,12-15H2,1H3,(H,26,27)/t18-,19+,22-/m0/s1.
What are the key properties of (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-1-benzyl-5-hydroxy-3-methyl-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67304153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).