ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

C24H27N3O4 — CID 70074126

IUPACethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2c(CC(C(=O)OCC)c3ccc(O[C@H]4CCNC4)cc3)coc2c1
InChIInChI=1S/C24H27N3O4/c1-2-29-24(28)21(15-3-6-18(7-4-15)31-19-9-10-27-13-19)11-17-14-30-22-12-16(23(25)26)5-8-20(17)22/h3-8,12,14,19,21,27H,2,9-11,13H2,1H3,(H3,25,26)/t19-,21?/m0/s1
InChIKeyRHHGNEGLGWYOOQ-ZQRQZVKFSA-N
MW421.50 g/mol
LogP3.35
Rot. Bonds8

About ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 70074126) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
PubChem CID70074126
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2c(CC(C(=O)OCC)c3ccc(O[C@H]4CCNC4)cc3)coc2c1
InChIInChI=1S/C24H27N3O4/c1-2-29-24(28)21(15-3-6-18(7-4-15)31-19-9-10-27-13-19)11-17-14-30-22-12-16(23(25)26)5-8-20(17)22/h3-8,12,14,19,21,27H,2,9-11,13H2,1H3,(H3,25,26)/t19-,21?/m0/s1
InChIKeyRHHGNEGLGWYOOQ-ZQRQZVKFSA-N
XLogP3.35
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (CID 70074126) is ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is [H]/N=C(\N)c1ccc2c(CC(C(=O)OCC)c3ccc(O[C@H]4CCNC4)cc3)coc2c1.
What is the InChIKey of ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The InChIKey is RHHGNEGLGWYOOQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-29-24(28)21(15-3-6-18(7-4-15)31-19-9-10-27-13-19)11-17-14-30-22-12-16(23(25)26)5-8-20(17)22/h3-8,12,14,19,21,27H,2,9-11,13H2,1H3,(H3,25,26)/t19-,21?/m0/s1.
What are the key properties of ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 421.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 70074126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).