methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate

C14H17NO5 — CID 102356904

IUPACmethyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)NC/C(=C\c1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)8-11(13(16)19-2)9-15-14(17)20-3/h4-8H,9H2,1-3H3,(H,15,17)/b11-8+
InChIKeyLILMTSZQCUTOJE-DHZHZOJOSA-N
MW279.29 g/mol
LogP1.61
Rot. Bonds5

About methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate

methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 102356904) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID102356904
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)NC/C(=C\c1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)8-11(13(16)19-2)9-15-14(17)20-3/h4-8H,9H2,1-3H3,(H,15,17)/b11-8+
InChIKeyLILMTSZQCUTOJE-DHZHZOJOSA-N
XLogP1.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.61
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

methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102231690
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
2-(methoxycarbonylamino)acetic acid;1-methoxy-4-methylbenzene
CID 142371209
(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 10689320
methyl N-[(E)-1,2-bis(4-methoxyphenyl)ethenyl]carbamate
CID 2337569

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate (CID 102356904) is methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)NC/C(=C\c1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LILMTSZQCUTOJE-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)8-11(13(16)19-2)9-15-14(17)20-3/h4-8H,9H2,1-3H3,(H,15,17)/b11-8+.
What are the key properties of methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate?
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102356904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).