tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate

C9H15FN4O2 — CID 154734307

IUPACtert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)CN=[N+]=[N-]
InChIInChI=1S/C9H15FN4O2/c1-9(2,3)16-8(15)12-5-4-7(10)6-13-14-11/h4H,5-6H2,1-3H3,(H,12,15)/b7-4-
InChIKeyKTTSCPHZMIIPLM-DAXSKMNVSA-N
MW230.24 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate (PubChem CID 154734307) has the molecular formula C9H15FN4O2 and a molecular weight of 230.24 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
PubChem CID154734307
Molecular FormulaC9H15FN4O2
Molecular Weight230.24 g/mol
Exact Mass230.12
IUPAC Nametert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)CN=[N+]=[N-]
InChIInChI=1S/C9H15FN4O2/c1-9(2,3)16-8(15)12-5-4-7(10)6-13-14-11/h4H,5-6H2,1-3H3,(H,12,15)/b7-4-
InChIKeyKTTSCPHZMIIPLM-DAXSKMNVSA-N
XLogP2.67
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 155318155
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182
tert-butyl N-(3-azido-2-hydroxypropyl)carbamate
CID 58981724
tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 160597909
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 162625001
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
tert-butyl N-[3-(3-azido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 166914726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate (CID 154734307) is tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(\F)CN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate?
The InChIKey is KTTSCPHZMIIPLM-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H15FN4O2/c1-9(2,3)16-8(15)12-5-4-7(10)6-13-14-11/h4H,5-6H2,1-3H3,(H,12,15)/b7-4-.
What are the key properties of tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate has a molecular weight of 230.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 154734307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).