ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate

C18H25NO4 — CID 11267155

IUPACethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)13-9-7-11-14-10-6-8-12-15(14)19-17(21)23-18(2,3)4/h6,8-10,12-13H,5,7,11H2,1-4H3,(H,19,21)/b13-9+
InChIKeySXPDRLCXRNXDJA-UKTHLTGXSA-N
MW319.40 g/mol
LogP4.09
Rot. Bonds6

About ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate

ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate (PubChem CID 11267155) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
PubChem CID11267155
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)13-9-7-11-14-10-6-8-12-15(14)19-17(21)23-18(2,3)4/h6,8-10,12-13H,5,7,11H2,1-4H3,(H,19,21)/b13-9+
InChIKeySXPDRLCXRNXDJA-UKTHLTGXSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330
tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate (CID 11267155) is ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate is CCOC(=O)/C=C/CCc1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate?
The InChIKey is SXPDRLCXRNXDJA-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)13-9-7-11-14-10-6-8-12-15(14)19-17(21)23-18(2,3)4/h6,8-10,12-13H,5,7,11H2,1-4H3,(H,19,21)/b13-9+.
What are the key properties of ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate?
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate is sourced from PubChem (CID 11267155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).