tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate

C18H27NO4 — CID 11415977

IUPACtert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(19)12-20)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,20H,7,10-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyICFRCLARUNRDBE-JKSUJKDBSA-N
MW321.42 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate

tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 11415977) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID11415977
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(19)12-20)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,20H,7,10-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyICFRCLARUNRDBE-JKSUJKDBSA-N
XLogP2.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate (CID 11415977) is tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is ICFRCLARUNRDBE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(19)12-20)22-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,20H,7,10-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate?
tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(hydroxymethyl)-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 11415977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).