methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate

C22H29NO5 — CID 46535842

IUPACmethyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)NC(C)C2CC3CCC2C3)c(OC)c1
InChIInChI=1S/C22H29NO5/c1-14(18-11-16-4-7-17(18)10-16)23-21(24)13-28-19-8-5-15(12-20(19)26-2)6-9-22(25)27-3/h5-6,8-9,12,14,16-18H,4,7,10-11,13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyAVHPNFLULPONOH-RMKNXTFCSA-N
MW387.48 g/mol
LogP3.20
Rot. Bonds8

About methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 46535842) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID46535842
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namemethyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)NC(C)C2CC3CCC2C3)c(OC)c1
InChIInChI=1S/C22H29NO5/c1-14(18-11-16-4-7-17(18)10-16)23-21(24)13-28-19-8-5-15(12-20(19)26-2)6-9-22(25)27-3/h5-6,8-9,12,14,16-18H,4,7,10-11,13H2,1-3H3,(H,23,24)/b9-6+
InChIKeyAVHPNFLULPONOH-RMKNXTFCSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.20
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

[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364700
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 42904150
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 46559779
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate (CID 46535842) is methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCC(=O)NC(C)C2CC3CCC2C3)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is AVHPNFLULPONOH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H29NO5/c1-14(18-11-16-4-7-17(18)10-16)23-21(24)13-28-19-8-5-15(12-20(19)26-2)6-9-22(25)27-3/h5-6,8-9,12,14,16-18H,4,7,10-11,13H2,1-3H3,(H,23,24)/b9-6+.
What are the key properties of methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 387.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 46535842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).