2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate

C23H31NO4 — CID 163631470

IUPAC2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate
SMILESCCNC(C)/C=C(\C)C(=O)Oc1ccccc1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C23H31NO4/c1-4-24-16(3)11-15(2)22(25)28-21-8-6-5-7-20(21)23(26)27-14-19-13-17-9-10-18(19)12-17/h5-8,11,16-19,24H,4,9-10,12-14H2,1-3H3/b15-11+
InChIKeyHWLJTYYENUVGBY-RVDMUPIBSA-N
MW385.50 g/mol
LogP4.13
Rot. Bonds8

About 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate

2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate (PubChem CID 163631470) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate
PubChem CID163631470
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate
SMILESCCNC(C)/C=C(\C)C(=O)Oc1ccccc1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C23H31NO4/c1-4-24-16(3)11-15(2)22(25)28-21-8-6-5-7-20(21)23(26)27-14-19-13-17-9-10-18(19)12-17/h5-8,11,16-19,24H,4,9-10,12-14H2,1-3H3/b15-11+
InChIKeyHWLJTYYENUVGBY-RVDMUPIBSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate (CID 163631470) is 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate is CCNC(C)/C=C(\C)C(=O)Oc1ccccc1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate?
The InChIKey is HWLJTYYENUVGBY-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-24-16(3)11-15(2)22(25)28-21-8-6-5-7-20(21)23(26)27-14-19-13-17-9-10-18(19)12-17/h5-8,11,16-19,24H,4,9-10,12-14H2,1-3H3/b15-11+.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate?
2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate has a molecular weight of 385.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate is sourced from PubChem (CID 163631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).