(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C20H31NO5Si — CID 68810552

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H31NO5Si/c1-20(2,3)27(4,5)26-17-11-16(18(22)23)12-21(13-17)19(24)25-14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyMYBXKVDMKALXBE-DLBZAZTESA-N
MW393.56 g/mol
LogP4.12
Rot. Bonds5

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 68810552) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID68810552
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H31NO5Si/c1-20(2,3)27(4,5)26-17-11-16(18(22)23)12-21(13-17)19(24)25-14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyMYBXKVDMKALXBE-DLBZAZTESA-N
XLogP4.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 68810552) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is MYBXKVDMKALXBE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-20(2,3)27(4,5)26-17-11-16(18(22)23)12-21(13-17)19(24)25-14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 393.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 68810552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).