2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride

C14H19ClN2O3 — CID 119411169

IUPAC2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-8-12-10(17)3-2-4-11(12)19-13(8)14(18)16-6-5-9(15)7-16;/h9H,2-7,15H2,1H3;1H/t9-;/m1./s1
InChIKeyBQBXUSJFHIHVJI-SBSPUUFOSA-N
MW298.77 g/mol
LogP1.70
Rot. Bonds1

About 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride

2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (PubChem CID 119411169) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
PubChem CID119411169
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-8-12-10(17)3-2-4-11(12)19-13(8)14(18)16-6-5-9(15)7-16;/h9H,2-7,15H2,1H3;1H/t9-;/m1./s1
InChIKeyBQBXUSJFHIHVJI-SBSPUUFOSA-N
XLogP1.70
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride with MolForge

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Related Compounds

3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120997750
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 120997751
ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
CID 51087398
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 138994939
2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 110091992
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 119573972
(3S)-1-(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
CID 95274252
3-methyl-4-oxo-N-(piperidin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 119462036
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
(3-aminopiperidin-1-yl)-(3,5-dimethylfuran-2-yl)methanone;hydrochloride
CID 119378232
3-methyl-N-(2-methylpiperidin-3-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 120577651
[(3R)-3-aminopyrrolidin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119410350

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The IUPAC name of 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (CID 119411169) is 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.
What is the SMILES notation for 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride is Cc1c(C(=O)N2CC[C@@H](N)C2)oc2c1C(=O)CCC2.Cl.
What is the InChIKey of 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The InChIKey is BQBXUSJFHIHVJI-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H18N2O3.ClH/c1-8-12-10(17)3-2-4-11(12)19-13(8)14(18)16-6-5-9(15)7-16;/h9H,2-7,15H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride is sourced from PubChem (CID 119411169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).