methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate

C26H27ClN2O5 — CID 70558297

IUPACmethyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1occ2ccccc12
InChIInChI=1S/C26H27ClN2O5/c1-26(12-14-29(26)23(30)15-22-21-6-4-3-5-19(21)17-34-22)25(32)28(13-11-24(31)33-2)16-18-7-9-20(27)10-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyOECPUIPMHWCVDC-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.21
Rot. Bonds8

About methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate

methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate (PubChem CID 70558297) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
PubChem CID70558297
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Namemethyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1occ2ccccc12
InChIInChI=1S/C26H27ClN2O5/c1-26(12-14-29(26)23(30)15-22-21-6-4-3-5-19(21)17-34-22)25(32)28(13-11-24(31)33-2)16-18-7-9-20(27)10-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyOECPUIPMHWCVDC-UHFFFAOYSA-N
XLogP4.21
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate (CID 70558297) is methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate is COC(=O)CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1occ2ccccc12.
What is the InChIKey of methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate?
The InChIKey is OECPUIPMHWCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-26(12-14-29(26)23(30)15-22-21-6-4-3-5-19(21)17-34-22)25(32)28(13-11-24(31)33-2)16-18-7-9-20(27)10-8-18/h3-10,17H,11-16H2,1-2H3.
What are the key properties of methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate?
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate has a molecular weight of 482.96 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate is sourced from PubChem (CID 70558297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).