tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate

C24H28FN3O4 — CID 155567226

IUPACtert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28FN3O4/c1-6-14-28(16-17-8-10-18(25)11-9-17)19-12-13-20(26-22(29)31-7-2)21(15-19)27-23(30)32-24(3,4)5/h1,8-13,15H,7,14,16H2,2-5H3,(H,26,29)(H,27,30)
InChIKeyFWQHRZXEQNUCSY-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate

tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate (PubChem CID 155567226) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
PubChem CID155567226
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28FN3O4/c1-6-14-28(16-17-8-10-18(25)11-9-17)19-12-13-20(26-22(29)31-7-2)21(15-19)27-23(30)32-24(3,4)5/h1,8-13,15H,7,14,16H2,2-5H3,(H,26,29)(H,27,30)
InChIKeyFWQHRZXEQNUCSY-UHFFFAOYSA-N
XLogP5.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate (CID 155567226) is tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The InChIKey is FWQHRZXEQNUCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-6-14-28(16-17-8-10-18(25)11-9-17)19-12-13-20(26-22(29)31-7-2)21(15-19)27-23(30)32-24(3,4)5/h1,8-13,15H,7,14,16H2,2-5H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate has a molecular weight of 441.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate is sourced from PubChem (CID 155567226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).