tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate

C17H22FNO3 — CID 144881234

IUPACtert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate
SMILESCC/C=C(/c1ccc(C=O)cc1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO3/c1-6-7-15(19(5)16(21)22-17(2,3)4)13-9-8-12(11-20)10-14(13)18/h7-11H,6H2,1-5H3/b15-7-
InChIKeyFUKMRSFBRDOPGX-CHHVJCJISA-N
MW307.37 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate

tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate (PubChem CID 144881234) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate
PubChem CID144881234
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate
SMILESCC/C=C(/c1ccc(C=O)cc1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO3/c1-6-7-15(19(5)16(21)22-17(2,3)4)13-9-8-12(11-20)10-14(13)18/h7-11H,6H2,1-5H3/b15-7-
InChIKeyFUKMRSFBRDOPGX-CHHVJCJISA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2794832
CID 2794832
CID 68026830
CID 68026830
CID 138964997
CID 138964997
CID 139125873
CID 139125873
CID 154710837
CID 154710837
CID 23586366
CID 23586366
CID 68460671
CID 68460671
CID 87955551
CID 87955551
CID 129986892
CID 129986892
CID 57412873
CID 57412873
CID 58070375
CID 58070375
CID 58079777
CID 58079777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate (CID 144881234) is tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate is CC/C=C(/c1ccc(C=O)cc1F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate?
The InChIKey is FUKMRSFBRDOPGX-CHHVJCJISA-N. The full InChI is InChI=1S/C17H22FNO3/c1-6-7-15(19(5)16(21)22-17(2,3)4)13-9-8-12(11-20)10-14(13)18/h7-11H,6H2,1-5H3/b15-7-.
What are the key properties of tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate?
tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate has a molecular weight of 307.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-(2-fluoro-4-formylphenyl)but-1-enyl]-N-methylcarbamate is sourced from PubChem (CID 144881234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).