ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C17H23NO5 — CID 101204979

IUPACethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h7-11H,6H2,1-5H3,(H,18,20)/b14-11-
InChIKeyMCQKCDKFBPZCNR-KAMYIIQDSA-N
MW321.37 g/mol
LogP3.12
Rot. Bonds5

About ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 101204979) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID101204979
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h7-11H,6H2,1-5H3,(H,18,20)/b14-11-
InChIKeyMCQKCDKFBPZCNR-KAMYIIQDSA-N
XLogP3.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
methyl (Z)-3-(4-methoxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 135255129
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 135238889

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 101204979) is ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is MCQKCDKFBPZCNR-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H23NO5/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-12-7-9-13(21-5)10-8-12/h7-11H,6H2,1-5H3,(H,18,20)/b14-11-.
What are the key properties of ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 101204979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).