methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate

C23H31NO5 — CID 36927656

IUPACmethyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(OC)c1
InChIInChI=1S/C23H31NO5/c1-22(2)16-10-11-23(22,3)19(13-16)24-20(25)14-29-17-8-6-15(12-18(17)27-4)7-9-21(26)28-5/h6-9,12,16,19H,10-11,13-14H2,1-5H3,(H,24,25)/b9-7+/t16-,19-,23+/m0/s1
InChIKeyDZSGDKCMOUXCRZ-MPDJSXGKSA-N
MW401.50 g/mol
LogP3.59
Rot. Bonds7

About methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate (PubChem CID 36927656) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate
PubChem CID36927656
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Namemethyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(OC)c1
InChIInChI=1S/C23H31NO5/c1-22(2)16-10-11-23(22,3)19(13-16)24-20(25)14-29-17-8-6-15(12-18(17)27-4)7-9-21(26)28-5/h6-9,12,16,19H,10-11,13-14H2,1-5H3,(H,24,25)/b9-7+/t16-,19-,23+/m0/s1
InChIKeyDZSGDKCMOUXCRZ-MPDJSXGKSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

2-(2-formylphenoxy)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 24525991
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 46535842
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
CID 36925807
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538622
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate (CID 36927656) is methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCC(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate?
The InChIKey is DZSGDKCMOUXCRZ-MPDJSXGKSA-N. The full InChI is InChI=1S/C23H31NO5/c1-22(2)16-10-11-23(22,3)19(13-16)24-20(25)14-29-17-8-6-15(12-18(17)27-4)7-9-21(26)28-5/h6-9,12,16,19H,10-11,13-14H2,1-5H3,(H,24,25)/b9-7+/t16-,19-,23+/m0/s1.
What are the key properties of methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate has a molecular weight of 401.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[2-oxo-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 36927656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).