carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate

C18H23NO6 — CID 160686347

IUPACcarbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(OCC(N)=O)cc1)=C(\C)C(C)C.O=C=O
InChIInChI=1S/C17H23NO4.CO2/c1-11(2)12(3)15(17(20)21-4)9-13-5-7-14(8-6-13)22-10-16(18)19;2-1-3/h5-8,11H,9-10H2,1-4H3,(H2,18,19);/b15-12+;
InChIKeyROUSRJYFWANNLN-JRUHLWALSA-N
MW349.38 g/mol
LogP1.66
Rot. Bonds7

About carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate

carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate (PubChem CID 160686347) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namecarbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate
PubChem CID160686347
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namecarbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(OCC(N)=O)cc1)=C(\C)C(C)C.O=C=O
InChIInChI=1S/C17H23NO4.CO2/c1-11(2)12(3)15(17(20)21-4)9-13-5-7-14(8-6-13)22-10-16(18)19;2-1-3/h5-8,11H,9-10H2,1-4H3,(H2,18,19);/b15-12+;
InChIKeyROUSRJYFWANNLN-JRUHLWALSA-N
XLogP1.66
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
CID 77169775
methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
CID 159801557
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494731
2-[4-[(2,3-dimethylbutylamino)methyl]phenoxy]acetamide
CID 64568674
2-[4-[[(2-hydroxy-3-methylbutyl)amino]methyl]phenoxy]acetamide
CID 115630578
2-[4-[(2,2,3-trimethylbutylamino)methyl]phenoxy]acetamide
CID 102609863
2-[4-[2-oxo-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 86150201
N-(1-methoxypropan-2-yl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 115495334
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
2-[4-[(octan-4-ylamino)methyl]phenoxy]acetamide
CID 103729306

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate?
The IUPAC name of carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate (CID 160686347) is carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate.
What is the SMILES notation for carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate?
The canonical SMILES for carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate is COC(=O)/C(Cc1ccc(OCC(N)=O)cc1)=C(\C)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate?
The InChIKey is ROUSRJYFWANNLN-JRUHLWALSA-N. The full InChI is InChI=1S/C17H23NO4.CO2/c1-11(2)12(3)15(17(20)21-4)9-13-5-7-14(8-6-13)22-10-16(18)19;2-1-3/h5-8,11H,9-10H2,1-4H3,(H2,18,19);/b15-12+;.
What are the key properties of carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate?
carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 160686347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).