methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate

C16H18N2O4 — CID 558422

IUPACmethyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1
InChIInChI=1S/C16H18N2O4/c1-21-16(20)15-14(11-6-2-3-7-12(11)22-15)17-13(19)10-18-8-4-5-9-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyXSPRDAAAUWZMAG-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate

methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 558422) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate
PubChem CID558422
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1
InChIInChI=1S/C16H18N2O4/c1-21-16(20)15-14(11-6-2-3-7-12(11)22-15)17-13(19)10-18-8-4-5-9-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyXSPRDAAAUWZMAG-UHFFFAOYSA-N
XLogP2.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate (CID 558422) is methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1.
What is the InChIKey of methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is XSPRDAAAUWZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-16(20)15-14(11-6-2-3-7-12(11)22-15)17-13(19)10-18-8-4-5-9-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,17,19).
What are the key properties of methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate?
methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-pyrrolidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 558422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).