tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate

C19H33NO3 — CID 101068990

IUPACtert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)[C@]1(CC=C)OCC
InChIInChI=1S/C19H33NO3/c1-8-11-16-13-12-15(4)20(17(21)23-18(5,6)7)19(16,14-9-2)22-10-3/h8-9,15-16H,1-2,10-14H2,3-7H3/t15-,16-,19-/m1/s1
InChIKeyCXQZQRINGTXOLW-GPMSIDNRSA-N
MW323.48 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate

tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate (PubChem CID 101068990) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate
PubChem CID101068990
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)[C@]1(CC=C)OCC
InChIInChI=1S/C19H33NO3/c1-8-11-16-13-12-15(4)20(17(21)23-18(5,6)7)19(16,14-9-2)22-10-3/h8-9,15-16H,1-2,10-14H2,3-7H3/t15-,16-,19-/m1/s1
InChIKeyCXQZQRINGTXOLW-GPMSIDNRSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate (CID 101068990) is tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate is C=CC[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)[C@]1(CC=C)OCC.
What is the InChIKey of tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate?
The InChIKey is CXQZQRINGTXOLW-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H33NO3/c1-8-11-16-13-12-15(4)20(17(21)23-18(5,6)7)19(16,14-9-2)22-10-3/h8-9,15-16H,1-2,10-14H2,3-7H3/t15-,16-,19-/m1/s1.
What are the key properties of tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate?
tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,6R)-2-ethoxy-6-methyl-2,3-bis(prop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 101068990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).