tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C23H33N3O4 — CID 108918263

IUPACtert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESC/C(=C\C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C23H33N3O4/c1-16(17-9-5-6-10-17)13-20(27)24-14-18-11-7-8-12-19(18)26-21(28)15-25-22(29)30-23(2,3)4/h7-8,11-13,17H,5-6,9-10,14-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b16-13+
InChIKeyROSJCSVAUSJDFO-DTQAZKPQSA-N
MW415.53 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918263) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918263
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESC/C(=C\C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C23H33N3O4/c1-16(17-9-5-6-10-17)13-20(27)24-14-18-11-7-8-12-19(18)26-21(28)15-25-22(29)30-23(2,3)4/h7-8,11-13,17H,5-6,9-10,14-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b16-13+
InChIKeyROSJCSVAUSJDFO-DTQAZKPQSA-N
XLogP3.90
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.90
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-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934358
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-[2-[(oxolane-2-carbonylamino)methyl]anilino]ethyl]carbamate
CID 108918059
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264
tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921130
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918263) is tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is C/C(=C\C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is ROSJCSVAUSJDFO-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16(17-9-5-6-10-17)13-20(27)24-14-18-11-7-8-12-19(18)26-21(28)15-25-22(29)30-23(2,3)4/h7-8,11-13,17H,5-6,9-10,14-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b16-13+.
What are the key properties of tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 415.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).