tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate

C19H27NO5 — CID 86615385

IUPACtert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCOCc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-17(10-9-16(20)12-21)24-14-23-13-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyZGQDNWKYESRAJU-IAGOWNOFSA-N
MW349.43 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate

tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate (PubChem CID 86615385) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate
PubChem CID86615385
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCOCc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-17(10-9-16(20)12-21)24-14-23-13-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyZGQDNWKYESRAJU-IAGOWNOFSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate (CID 86615385) is tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCOCc2ccccc2)CC[C@@H]1C=O.
What is the InChIKey of tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate?
The InChIKey is ZGQDNWKYESRAJU-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-17(10-9-16(20)12-21)24-14-23-13-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate?
tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-formyl-5-(phenylmethoxymethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).