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

C18H27F2NO3 — CID 146633424

IUPACtert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C(/C)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C18H27F2NO3/c1-12(6-7-16(20)13(2)19)15-8-9-21(10-14(15)11-22)17(23)24-18(3,4)5/h6-7,14-15,22H,1,8-11H2,2-5H3/b7-6-,16-13-/t14-,15-/m0/s1
InChIKeyBUEJVEOGYKPGDF-VVBCAFAASA-N
MW343.41 g/mol
LogP4.13
Rot. Bonds4

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

tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 146633424) has the molecular formula C18H27F2NO3 and a molecular weight of 343.41 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID146633424
Molecular FormulaC18H27F2NO3
Molecular Weight343.41 g/mol
Exact Mass343.20
IUPAC Nametert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C(/C)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C18H27F2NO3/c1-12(6-7-16(20)13(2)19)15-8-9-21(10-14(15)11-22)17(23)24-18(3,4)5/h6-7,14-15,22H,1,8-11H2,2-5H3/b7-6-,16-13-/t14-,15-/m0/s1
InChIKeyBUEJVEOGYKPGDF-VVBCAFAASA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.13
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,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate (CID 146633424) is tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)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]1CO.
What is the InChIKey of tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BUEJVEOGYKPGDF-VVBCAFAASA-N. The full InChI is InChI=1S/C18H27F2NO3/c1-12(6-7-16(20)13(2)19)15-8-9-21(10-14(15)11-22)17(23)24-18(3,4)5/h6-7,14-15,22H,1,8-11H2,2-5H3/b7-6-,16-13-/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 146633424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).