(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C26H31NO4 — CID 67006327

IUPAC(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESC=C1CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C26H31NO4/c1-19-15-26(24(29)30,25(2,3)4)22(23(28)31-18-21-13-9-6-10-14-21)27(16-19)17-20-11-7-5-8-12-20/h5-14,22H,1,15-18H2,2-4H3,(H,29,30)/t22-,26+/m1/s1
InChIKeyWFEILWQBYZEUOB-GJZUVCINSA-N
MW421.54 g/mol
LogP4.68
Rot. Bonds6

About (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 67006327) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID67006327
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESC=C1CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C26H31NO4/c1-19-15-26(24(29)30,25(2,3)4)22(23(28)31-18-21-13-9-6-10-14-21)27(16-19)17-20-11-7-5-8-12-20/h5-14,22H,1,15-18H2,2-4H3,(H,29,30)/t22-,26+/m1/s1
InChIKeyWFEILWQBYZEUOB-GJZUVCINSA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 67006327) is (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is C=C1CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1.
What is the InChIKey of (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is WFEILWQBYZEUOB-GJZUVCINSA-N. The full InChI is InChI=1S/C26H31NO4/c1-19-15-26(24(29)30,25(2,3)4)22(23(28)31-18-21-13-9-6-10-14-21)27(16-19)17-20-11-7-5-8-12-20/h5-14,22H,1,15-18H2,2-4H3,(H,29,30)/t22-,26+/m1/s1.
What are the key properties of (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-3-tert-butyl-5-methylidene-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67006327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).