tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate

C17H24FN3O4 — CID 175344554

IUPACtert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate
SMILESCOc1cc(C(N)=O)c(F)cc1NCC=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(23)21-8-6-5-7-20-13-10-12(18)11(15(19)22)9-14(13)24-4/h5-6,9-10,20H,7-8H2,1-4H3,(H2,19,22)(H,21,23)
InChIKeyLWQSDBOSUNAWPO-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.43
Rot. Bonds7

About tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate

tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate (PubChem CID 175344554) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate
PubChem CID175344554
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate
SMILESCOc1cc(C(N)=O)c(F)cc1NCC=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(23)21-8-6-5-7-20-13-10-12(18)11(15(19)22)9-14(13)24-4/h5-6,9-10,20H,7-8H2,1-4H3,(H2,19,22)(H,21,23)
InChIKeyLWQSDBOSUNAWPO-UHFFFAOYSA-N
XLogP2.43
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
CID 169467550
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate (CID 175344554) is tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate is COc1cc(C(N)=O)c(F)cc1NCC=CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate?
The InChIKey is LWQSDBOSUNAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(23)21-8-6-5-7-20-13-10-12(18)11(15(19)22)9-14(13)24-4/h5-6,9-10,20H,7-8H2,1-4H3,(H2,19,22)(H,21,23).
What are the key properties of tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate?
tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate has a molecular weight of 353.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate is sourced from PubChem (CID 175344554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).