[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C17H24N2O3 — CID 72869169

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]1N
InChIInChI=1S/C17H24N2O3/c1-3-4-12-9-19(10-14(12)18)17(20)13-8-16-15(7-11(13)2)21-5-6-22-16/h7-8,12,14H,3-6,9-10,18H2,1-2H3/t12-,14-/m0/s1
InChIKeySFSNWWRLILNBSB-JSGCOSHPSA-N
MW304.39 g/mol
LogP1.97
Rot. Bonds3

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 72869169) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID72869169
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCCC[C@H]1CN(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]1N
InChIInChI=1S/C17H24N2O3/c1-3-4-12-9-19(10-14(12)18)17(20)13-8-16-15(7-11(13)2)21-5-6-22-16/h7-8,12,14H,3-6,9-10,18H2,1-2H3/t12-,14-/m0/s1
InChIKeySFSNWWRLILNBSB-JSGCOSHPSA-N
XLogP1.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 72904462
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
CID 72927870
[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 70777886
[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 133133676
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763643
(5-amino-2,4-dimethylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 102705488
N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70710992
N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70740824
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 79993755
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 72869169) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is CCC[C@H]1CN(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is SFSNWWRLILNBSB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-4-12-9-19(10-14(12)18)17(20)13-8-16-15(7-11(13)2)21-5-6-22-16/h7-8,12,14H,3-6,9-10,18H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 72869169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).