tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate

C16H27NO4 — CID 54031485

IUPACtert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)OC
InChIInChI=1S/C16H27NO4/c1-6-12-11-17(15(19)21-16(2,3)4)10-9-13(12)7-8-14(18)20-5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1
InChIKeyLFXITLUWXUDOKG-QWHCGFSZSA-N
MW297.39 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate (PubChem CID 54031485) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
PubChem CID54031485
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)OC
InChIInChI=1S/C16H27NO4/c1-6-12-11-17(15(19)21-16(2,3)4)10-9-13(12)7-8-14(18)20-5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1
InChIKeyLFXITLUWXUDOKG-QWHCGFSZSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate (CID 54031485) is tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate is C=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)OC.
What is the InChIKey of tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The InChIKey is LFXITLUWXUDOKG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-12-11-17(15(19)21-16(2,3)4)10-9-13(12)7-8-14(18)20-5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 54031485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).