tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate

C21H27NO6 — CID 175227329

IUPACtert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c2cc(C(C)=O)oc2c1
InChIInChI=1S/C21H27NO6/c1-13(23)17-11-16-18(9-15(25-5)10-19(16)27-17)26-12-14-7-6-8-22(14)20(24)28-21(2,3)4/h9-11,14H,6-8,12H2,1-5H3/t14-/m0/s1
InChIKeyHWRZLZDJLMAXEX-AWEZNQCLSA-N
MW389.45 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 175227329) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID175227329
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Nametert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c2cc(C(C)=O)oc2c1
InChIInChI=1S/C21H27NO6/c1-13(23)17-11-16-18(9-15(25-5)10-19(16)27-17)26-12-14-7-6-8-22(14)20(24)28-21(2,3)4/h9-11,14H,6-8,12H2,1-5H3/t14-/m0/s1
InChIKeyHWRZLZDJLMAXEX-AWEZNQCLSA-N
XLogP4.42
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 54279493
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 175227329) is tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate is COc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c2cc(C(C)=O)oc2c1.
What is the InChIKey of tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is HWRZLZDJLMAXEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27NO6/c1-13(23)17-11-16-18(9-15(25-5)10-19(16)27-17)26-12-14-7-6-8-22(14)20(24)28-21(2,3)4/h9-11,14H,6-8,12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-acetyl-6-methoxy-1-benzofuran-4-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).