prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C27H30N2O6 — CID 89032848

IUPACprop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC[C@H]1CN(Cc1cc2ccccc2o1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-18(2)34-27(31)29-13-7-9-21(29)16-28(17-22-14-19-8-5-6-10-23(19)35-22)26(30)20-11-12-24(32-3)25(15-20)33-4/h5-6,8,10-12,14-15,21H,1,7,9,13,16-17H2,2-4H3/t21-/m0/s1
InChIKeyFPWRZQFIIWVZMP-NRFANRHFSA-N
MW478.55 g/mol
LogP5.23
Rot. Bonds8

About prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate

prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 89032848) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID89032848
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nameprop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC[C@H]1CN(Cc1cc2ccccc2o1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-18(2)34-27(31)29-13-7-9-21(29)16-28(17-22-14-19-8-5-6-10-23(19)35-22)26(30)20-11-12-24(32-3)25(15-20)33-4/h5-6,8,10-12,14-15,21H,1,7,9,13,16-17H2,2-4H3/t21-/m0/s1
InChIKeyFPWRZQFIIWVZMP-NRFANRHFSA-N
XLogP5.23
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 89032848) is prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate is C=C(C)OC(=O)N1CCC[C@H]1CN(Cc1cc2ccccc2o1)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FPWRZQFIIWVZMP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18(2)34-27(31)29-13-7-9-21(29)16-28(17-22-14-19-8-5-6-10-23(19)35-22)26(30)20-11-12-24(32-3)25(15-20)33-4/h5-6,8,10-12,14-15,21H,1,7,9,13,16-17H2,2-4H3/t21-/m0/s1.
What are the key properties of prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S)-2-[[1-benzofuran-2-ylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89032848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).