ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate

C21H28N2O5 — CID 58826723

IUPACethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C21H28N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)22-18(25)21(13-6-14-21)23-19(26)28-20(2,3)4/h7-12H,5-6,13-14H2,1-4H3,(H,22,25)(H,23,26)/b12-9+
InChIKeyCGRLSTNJJBNLEC-FMIVXFBMSA-N
MW388.46 g/mol
LogP3.65
Rot. Bonds6

About ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 58826723) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID58826723
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C21H28N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)22-18(25)21(13-6-14-21)23-19(26)28-20(2,3)4/h7-12H,5-6,13-14H2,1-4H3,(H,22,25)(H,23,26)/b12-9+
InChIKeyCGRLSTNJJBNLEC-FMIVXFBMSA-N
XLogP3.65
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795276
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
tert-butyl N-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 66921345
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 73233247
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride
CID 158955230
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate (CID 58826723) is ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is CGRLSTNJJBNLEC-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)22-18(25)21(13-6-14-21)23-19(26)28-20(2,3)4/h7-12H,5-6,13-14H2,1-4H3,(H,22,25)(H,23,26)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 388.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58826723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).