tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

C26H29NO5 — CID 158176343

IUPACtert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESCOc1ccc([C@@H]2CCN[C@@H]2C(=O)Cc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C26H29NO5/c1-26(2,3)32-25(29)23-15-18-13-16(5-10-22(18)31-23)14-21(28)24-20(11-12-27-24)17-6-8-19(30-4)9-7-17/h5-10,13,15,20,24,27H,11-12,14H2,1-4H3/t20-,24-/m0/s1
InChIKeyFYAUGYPZYWSTRI-RDPSFJRHSA-N
MW435.52 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (PubChem CID 158176343) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
PubChem CID158176343
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESCOc1ccc([C@@H]2CCN[C@@H]2C(=O)Cc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C26H29NO5/c1-26(2,3)32-25(29)23-15-18-13-16(5-10-22(18)31-23)14-21(28)24-20(11-12-27-24)17-6-8-19(30-4)9-7-17/h5-10,13,15,20,24,27H,11-12,14H2,1-4H3/t20-,24-/m0/s1
InChIKeyFYAUGYPZYWSTRI-RDPSFJRHSA-N
XLogP4.65
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
ethyl 1-methyl-5-[2-oxo-2-[(2S,3S)-3-phenylpyrrolidin-2-yl]ethyl]indole-2-carboxylate
CID 152941788
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
CID 168792225
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate
CID 171781666
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 158785560
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100740
cyclopropyl-[5-(2-methoxyethyl)-1-benzofuran-2-yl]methanone
CID 65427667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (CID 158176343) is tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is COc1ccc([C@@H]2CCN[C@@H]2C(=O)Cc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)cc1.
What is the InChIKey of tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The InChIKey is FYAUGYPZYWSTRI-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H29NO5/c1-26(2,3)32-25(29)23-15-18-13-16(5-10-22(18)31-23)14-21(28)24-20(11-12-27-24)17-6-8-19(30-4)9-7-17/h5-10,13,15,20,24,27H,11-12,14H2,1-4H3/t20-,24-/m0/s1.
What are the key properties of tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 158176343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).