(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid

C26H31NO7 — CID 67006346

IUPAC(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@]1(C(=O)O)CC(O)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO7/c1-25(2,3)26(23(30)31)14-20(28)15-27(24(32)34-17-19-12-8-5-9-13-19)21(26)22(29)33-16-18-10-6-4-7-11-18/h4-13,20-21,28H,14-17H2,1-3H3,(H,30,31)/t20?,21-,26+/m1/s1
InChIKeySXPSISBTBKKRJZ-LQUQGGFKSA-N
MW469.53 g/mol
LogP3.62
Rot. Bonds6

About (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid

(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid (PubChem CID 67006346) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
PubChem CID67006346
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@]1(C(=O)O)CC(O)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO7/c1-25(2,3)26(23(30)31)14-20(28)15-27(24(32)34-17-19-12-8-5-9-13-19)21(26)22(29)33-16-18-10-6-4-7-11-18/h4-13,20-21,28H,14-17H2,1-3H3,(H,30,31)/t20?,21-,26+/m1/s1
InChIKeySXPSISBTBKKRJZ-LQUQGGFKSA-N
XLogP3.62
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid (CID 67006346) is (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid is CC(C)(C)[C@@]1(C(=O)O)CC(O)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The InChIKey is SXPSISBTBKKRJZ-LQUQGGFKSA-N. The full InChI is InChI=1S/C26H31NO7/c1-25(2,3)26(23(30)31)14-20(28)15-27(24(32)34-17-19-12-8-5-9-13-19)21(26)22(29)33-16-18-10-6-4-7-11-18/h4-13,20-21,28H,14-17H2,1-3H3,(H,30,31)/t20?,21-,26+/m1/s1.
What are the key properties of (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
(2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-5-hydroxy-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 67006346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).