tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate

C19H29NO3 — CID 145324000

IUPACtert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate
SMILESC=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-5-22-17-12-11-16(13-15-9-7-6-8-10-15)20(14-17)18(21)23-19(2,3)4/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3/t16-,17-/m1/s1
InChIKeyIHCRXGDCLDOANF-IAGOWNOFSA-N
MW319.45 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate

tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate (PubChem CID 145324000) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate
PubChem CID145324000
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate
SMILESC=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-5-22-17-12-11-16(13-15-9-7-6-8-10-15)20(14-17)18(21)23-19(2,3)4/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3/t16-,17-/m1/s1
InChIKeyIHCRXGDCLDOANF-IAGOWNOFSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate (CID 145324000) is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate is C=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate?
The InChIKey is IHCRXGDCLDOANF-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-22-17-12-11-16(13-15-9-7-6-8-10-15)20(14-17)18(21)23-19(2,3)4/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate?
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate is sourced from PubChem (CID 145324000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).