tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate

C22H24FN3O4 — CID 108917054

IUPACtert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C22H24FN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-13H,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b12-7+
InChIKeySGYVSRXKBSDBND-KPKJPENVSA-N
MW413.45 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917054) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
PubChem CID108917054
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Nametert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C22H24FN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-13H,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b12-7+
InChIKeySGYVSRXKBSDBND-KPKJPENVSA-N
XLogP3.94
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920707
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
CID 108917066
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918216
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918615
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-[3-[[(E)-3-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate (CID 108917054) is tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is SGYVSRXKBSDBND-KPKJPENVSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-22(2,3)30-21(29)24-14-20(28)26-18-10-8-17(9-11-18)25-19(27)12-7-15-5-4-6-16(23)13-15/h4-13H,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b12-7+.
What are the key properties of tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 413.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).