tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate

C15H19ClFNO3 — CID 164842667

IUPACtert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
SMILESC=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(Cl)c1F
InChIInChI=1S/C15H19ClFNO3/c1-6-20-9(2)10-7-8-11(12(16)13(10)17)18-14(19)21-15(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,18,19)
InChIKeyNZOYIYIRRKLTGF-UHFFFAOYSA-N
MW315.77 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate

tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate (PubChem CID 164842667) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
PubChem CID164842667
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Nametert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
SMILESC=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(Cl)c1F
InChIInChI=1S/C15H19ClFNO3/c1-6-20-9(2)10-7-8-11(12(16)13(10)17)18-14(19)21-15(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,18,19)
InChIKeyNZOYIYIRRKLTGF-UHFFFAOYSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
CID 164842730
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 164842670
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
CID 166539698
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate
CID 166067735
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate (CID 164842667) is tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate is C=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(Cl)c1F.
What is the InChIKey of tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate?
The InChIKey is NZOYIYIRRKLTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-6-20-9(2)10-7-8-11(12(16)13(10)17)18-14(19)21-15(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate?
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate has a molecular weight of 315.77 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 164842667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).