tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate

C19H33NO3 — CID 11244220

IUPACtert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
SMILESCC(C)/C=C/C(=O)C[C@H]1[C@H](C)CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-13(2)8-11-16(21)12-17-14(3)9-10-15(4)20(17)18(22)23-19(5,6)7/h8,11,13-15,17H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+/m1/s1
InChIKeyDRHWBYNXMBYSGG-BIALJWFKSA-N
MW323.48 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate

tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate (PubChem CID 11244220) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
PubChem CID11244220
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
SMILESCC(C)/C=C/C(=O)C[C@H]1[C@H](C)CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-13(2)8-11-16(21)12-17-14(3)9-10-15(4)20(17)18(22)23-19(5,6)7/h8,11,13-15,17H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+/m1/s1
InChIKeyDRHWBYNXMBYSGG-BIALJWFKSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate (CID 11244220) is tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate is CC(C)/C=C/C(=O)C[C@H]1[C@H](C)CC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate?
The InChIKey is DRHWBYNXMBYSGG-BIALJWFKSA-N. The full InChI is InChI=1S/C19H33NO3/c1-13(2)8-11-16(21)12-17-14(3)9-10-15(4)20(17)18(22)23-19(5,6)7/h8,11,13-15,17H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate?
tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate has a molecular weight of 323.48 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 (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 11244220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).