tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate

C13H19F2NO3 — CID 142559315

IUPACtert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
SMILESC=C(F)/C(F)=C\C(=C)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO3/c1-8(6-10(15)9(2)14)11(7-17)16-12(18)19-13(3,4)5/h6,11,17H,1-2,7H2,3-5H3,(H,16,18)/b10-6+
InChIKeyNVDHPRUGOFISLS-UXBLZVDNSA-N
MW275.30 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate

tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate (PubChem CID 142559315) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
PubChem CID142559315
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Nametert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
SMILESC=C(F)/C(F)=C\C(=C)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO3/c1-8(6-10(15)9(2)14)11(7-17)16-12(18)19-13(3,4)5/h6,11,17H,1-2,7H2,3-5H3,(H,16,18)/b10-6+
InChIKeyNVDHPRUGOFISLS-UXBLZVDNSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate (CID 142559315) is tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate is C=C(F)/C(F)=C\C(=C)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate?
The InChIKey is NVDHPRUGOFISLS-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-8(6-10(15)9(2)14)11(7-17)16-12(18)19-13(3,4)5/h6,11,17H,1-2,7H2,3-5H3,(H,16,18)/b10-6+.
What are the key properties of tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate?
tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate has a molecular weight of 275.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate is sourced from PubChem (CID 142559315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).