tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H26ClFN2O5 — CID 177300717

IUPACtert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCO/C=C/c1c(Cl)ncc(F)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClFN2O5/c1-8-26-10-9-12-14(13(21)11-22-15(12)20)23(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-11H,8H2,1-7H3/b10-9+
InChIKeyXYDPKCDHCUQLJB-MDZDMXLPSA-N
MW416.88 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 177300717) has the molecular formula C19H26ClFN2O5 and a molecular weight of 416.88 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID177300717
Molecular FormulaC19H26ClFN2O5
Molecular Weight416.88 g/mol
Exact Mass416.15
IUPAC Nametert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCO/C=C/c1c(Cl)ncc(F)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClFN2O5/c1-8-26-10-9-12-14(13(21)11-22-15(12)20)23(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-11H,8H2,1-7H3/b10-9+
InChIKeyXYDPKCDHCUQLJB-MDZDMXLPSA-N
XLogP5.56
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-ethylcarbamate
CID 163278312
tert-butyl N-(4-fluoro-5-iodo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163238627
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
CID 86634701
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 175554842
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-(6-chloro-3-methoxy-5-methylpyridazin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177000065
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-cyclopropylcarbamate
CID 163278237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 177300717) is tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCO/C=C/c1c(Cl)ncc(F)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XYDPKCDHCUQLJB-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H26ClFN2O5/c1-8-26-10-9-12-14(13(21)11-22-15(12)20)23(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-11H,8H2,1-7H3/b10-9+.
What are the key properties of tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 416.88 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 177300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).