tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H28ClFN2O5 — CID 10622550

IUPACtert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(C=O)c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClFN2O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)8-7-12(11-25)14-9-13(21)10-15(22)16(14)23/h9-12H,7-8,23H2,1-6H3
InChIKeyDFEMBWSBXAOIQY-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10622550) has the molecular formula C20H28ClFN2O5 and a molecular weight of 430.90 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10622550
Molecular FormulaC20H28ClFN2O5
Molecular Weight430.90 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(C=O)c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClFN2O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)8-7-12(11-25)14-9-13(21)10-15(22)16(14)23/h9-12H,7-8,23H2,1-6H3
InChIKeyDFEMBWSBXAOIQY-UHFFFAOYSA-N
XLogP4.91
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10622550) is tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCC(C=O)c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DFEMBWSBXAOIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)8-7-12(11-25)14-9-13(21)10-15(22)16(14)23/h9-12H,7-8,23H2,1-6H3.
What are the key properties of tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 430.90 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10622550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).