[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium

C13H21F2N2O3+ — CID 143038671

IUPAC[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium
SMILESC=C(/C=C\C=C/[NH2+]O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2N2O3/c1-10(7-5-6-8-17-19)13(14,15)9-16-11(18)20-12(2,3)4/h5-8,17,19H,1,9H2,2-4H3,(H,16,18)/p+1/b7-5-,8-6-
InChIKeyRUTNSVCCUYBBPA-SFECMWDFSA-O
MW291.32 g/mol
LogP1.73
Rot. Bonds6

About [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium

[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium (PubChem CID 143038671) has the molecular formula C13H21F2N2O3+ and a molecular weight of 291.32 g/mol. Its IUPAC name is [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium
PubChem CID143038671
Molecular FormulaC13H21F2N2O3+
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium
SMILESC=C(/C=C\C=C/[NH2+]O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F2N2O3/c1-10(7-5-6-8-17-19)13(14,15)9-16-11(18)20-12(2,3)4/h5-8,17,19H,1,9H2,2-4H3,(H,16,18)/p+1/b7-5-,8-6-
InChIKeyRUTNSVCCUYBBPA-SFECMWDFSA-O
XLogP1.73
TPSA75.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-(3-cyclopropyl-2,2-difluoro-3-oxopropyl)carbamate
CID 165471431
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[(2R)-2-amino-3,3,3-trifluoro-2-methylpropyl]carbamate
CID 178201471
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 50986491
2,2-difluoro-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 178200641
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium?
The IUPAC name of [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium (CID 143038671) is [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium.
What is the SMILES notation for [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium?
The canonical SMILES for [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium is C=C(/C=C\C=C/[NH2+]O)C(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium?
The InChIKey is RUTNSVCCUYBBPA-SFECMWDFSA-O. The full InChI is InChI=1S/C13H20F2N2O3/c1-10(7-5-6-8-17-19)13(14,15)9-16-11(18)20-12(2,3)4/h5-8,17,19H,1,9H2,2-4H3,(H,16,18)/p+1/b7-5-,8-6-.
What are the key properties of [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium?
[(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium has a molecular weight of 291.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-6,6-difluoro-5-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 143038671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).