(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide

C15H14Cl2N2O3 — CID 138057678

IUPAC(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C15H14Cl2N2O3/c16-10-4-3-9-8(7-22-14(9)13(10)17)6-12(20)19-5-1-2-11(19)15(18)21/h3-4,7,11H,1-2,5-6H2,(H2,18,21)/t11-/m0/s1
InChIKeyMJRWHXIYMSAFEL-NSHDSACASA-N
MW341.19 g/mol
LogP2.76
Rot. Bonds3

About (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 138057678) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID138057678
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C15H14Cl2N2O3/c16-10-4-3-9-8(7-22-14(9)13(10)17)6-12(20)19-5-1-2-11(19)15(18)21/h3-4,7,11H,1-2,5-6H2,(H2,18,21)/t11-/m0/s1
InChIKeyMJRWHXIYMSAFEL-NSHDSACASA-N
XLogP2.76
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 138057678) is (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12.
What is the InChIKey of (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MJRWHXIYMSAFEL-NSHDSACASA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c16-10-4-3-9-8(7-22-14(9)13(10)17)6-12(20)19-5-1-2-11(19)15(18)21/h3-4,7,11H,1-2,5-6H2,(H2,18,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138057678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).