tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate

C17H26F2N2O2 — CID 146633811

IUPACtert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C(/C)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N
InChIInChI=1S/C17H26F2N2O2/c1-11(6-7-14(19)12(2)18)13-8-9-21(10-15(13)20)16(22)23-17(3,4)5/h6-7,13,15H,1,8-10,20H2,2-5H3/b7-6-,14-12-/t13-,15+/m0/s1
InChIKeyMJMRQIRGLZJZGZ-RTNNJOMHSA-N
MW328.40 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate (PubChem CID 146633811) has the molecular formula C17H26F2N2O2 and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
PubChem CID146633811
Molecular FormulaC17H26F2N2O2
Molecular Weight328.40 g/mol
Exact Mass328.20
IUPAC Nametert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C(/C)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N
InChIInChI=1S/C17H26F2N2O2/c1-11(6-7-14(19)12(2)18)13-8-9-21(10-15(13)20)16(22)23-17(3,4)5/h6-7,13,15H,1,8-10,20H2,2-5H3/b7-6-,14-12-/t13-,15+/m0/s1
InChIKeyMJMRQIRGLZJZGZ-RTNNJOMHSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate (CID 146633811) is tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate is C=C(/C=C\C(F)=C(/C)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The InChIKey is MJMRQIRGLZJZGZ-RTNNJOMHSA-N. The full InChI is InChI=1S/C17H26F2N2O2/c1-11(6-7-14(19)12(2)18)13-8-9-21(10-15(13)20)16(22)23-17(3,4)5/h6-7,13,15H,1,8-10,20H2,2-5H3/b7-6-,14-12-/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146633811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).