tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate

C13H16FNO4 — CID 84808640

IUPACtert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(F)c1C=O
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-9-5-6-10(18-4)8(7-16)11(9)14/h5-7H,1-4H3,(H,15,17)
InChIKeyMPKNCOFVVDOREJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate

tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate (PubChem CID 84808640) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate
PubChem CID84808640
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(F)c1C=O
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-9-5-6-10(18-4)8(7-16)11(9)14/h5-7H,1-4H3,(H,15,17)
InChIKeyMPKNCOFVVDOREJ-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
CID 56571509
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate (CID 84808640) is tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(F)c1C=O.
What is the InChIKey of tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate?
The InChIKey is MPKNCOFVVDOREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-9-5-6-10(18-4)8(7-16)11(9)14/h5-7H,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate?
tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate has a molecular weight of 269.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate is sourced from PubChem (CID 84808640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).