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

C21H35NO3 — CID 145323999

IUPACtert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane
SMILESC=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C19H29NO3.C2H6/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;1-2/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3;1-2H3/t16-,17-;/m1./s1
InChIKeyZFDZVVSENDXZAD-GBNZRNLASA-N
MW349.52 g/mol
LogP5.61
Rot. Bonds4

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

tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane (PubChem CID 145323999) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane
PubChem CID145323999
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane
SMILESC=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C19H29NO3.C2H6/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;1-2/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3;1-2H3/t16-,17-;/m1./s1
InChIKeyZFDZVVSENDXZAD-GBNZRNLASA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.61
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;ethane?
The IUPAC name of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane (CID 145323999) is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane is C=CO[C@@H]1CC[C@H](CC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.CC.
What is the InChIKey of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane?
The InChIKey is ZFDZVVSENDXZAD-GBNZRNLASA-N. The full InChI is InChI=1S/C19H29NO3.C2H6/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;1-2/h5,7,9-10,16-17H,1,6,8,11-14H2,2-4H3;1-2H3/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;ethane?
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethenoxypiperidine-1-carboxylate;ethane has a molecular weight of 349.52 g/mol, XLogP of 5.61, 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;ethane is sourced from PubChem (CID 145323999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).