(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine

C15H19FN2O3S — CID 167953981

IUPAC(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine
SMILESCc1c(CN[C@@H]2CNC[C@H]2S(C)(=O)=O)oc2ccc(F)cc12
InChIInChI=1S/C15H19FN2O3S/c1-9-11-5-10(16)3-4-13(11)21-14(9)7-18-12-6-17-8-15(12)22(2,19)20/h3-5,12,15,17-18H,6-8H2,1-2H3/t12-,15-/m1/s1
InChIKeyBNSPVMCGWBPQCU-IUODEOHRSA-N
MW326.39 g/mol
LogP1.35
Rot. Bonds4

About (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine

(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine (PubChem CID 167953981) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine
PubChem CID167953981
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine
SMILESCc1c(CN[C@@H]2CNC[C@H]2S(C)(=O)=O)oc2ccc(F)cc12
InChIInChI=1S/C15H19FN2O3S/c1-9-11-5-10(16)3-4-13(11)21-14(9)7-18-12-6-17-8-15(12)22(2,19)20/h3-5,12,15,17-18H,6-8H2,1-2H3/t12-,15-/m1/s1
InChIKeyBNSPVMCGWBPQCU-IUODEOHRSA-N
XLogP1.35
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine with MolForge

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Related Compounds

2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 167958360
N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
CID 113405179
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104132
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-thiomorpholin-3-ylacetamide
CID 119937953
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754048
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119754051
3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
CID 113410126
7-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]heptanamide
CID 119754041
2-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119306364
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119306345

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine (CID 167953981) is (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine is Cc1c(CN[C@@H]2CNC[C@H]2S(C)(=O)=O)oc2ccc(F)cc12.
What is the InChIKey of (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine?
The InChIKey is BNSPVMCGWBPQCU-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-9-11-5-10(16)3-4-13(11)21-14(9)7-18-12-6-17-8-15(12)22(2,19)20/h3-5,12,15,17-18H,6-8H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine?
(3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine has a molecular weight of 326.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylsulfonylpyrrolidin-3-amine is sourced from PubChem (CID 167953981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).