1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate

C19H27NO5 — CID 15454901

IUPAC1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-11-13(12-21)10-15(17(22)24-4)16(20)14-8-6-5-7-9-14/h5-9,13,15-16,21H,10-12H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyDCIZRAKSZKBOTR-KBMXLJTQSA-N
MW349.43 g/mol
LogP2.77
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate (PubChem CID 15454901) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate
PubChem CID15454901
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-11-13(12-21)10-15(17(22)24-4)16(20)14-8-6-5-7-9-14/h5-9,13,15-16,21H,10-12H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyDCIZRAKSZKBOTR-KBMXLJTQSA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate (CID 15454901) is 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate is COC(=O)[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate?
The InChIKey is DCIZRAKSZKBOTR-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-11-13(12-21)10-15(17(22)24-4)16(20)14-8-6-5-7-9-14/h5-9,13,15-16,21H,10-12H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (2R,3S,5R)-5-(hydroxymethyl)-2-phenylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 15454901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).