(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one

C21H25N3O3 — CID 153357504

IUPAC(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one
SMILESN[C@H](CN1CCCC1)[C@H](C(=O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c22-17(14-24-8-1-2-9-24)20(21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20H,1-2,8-11,14,22H2/t17-,20-/m1/s1
InChIKeyOACNNXOCHDIFCQ-YLJYHZDGSA-N
MW367.45 g/mol
LogP2.24
Rot. Bonds6

About (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one

(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 153357504) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one
PubChem CID153357504
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one
SMILESN[C@H](CN1CCCC1)[C@H](C(=O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c22-17(14-24-8-1-2-9-24)20(21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20H,1-2,8-11,14,22H2/t17-,20-/m1/s1
InChIKeyOACNNXOCHDIFCQ-YLJYHZDGSA-N
XLogP2.24
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy]-pyridin-3-ylmethanol
CID 153357476
(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 151096244
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyridine-3-carboxamide
CID 110752821
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
CID 58336126

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one (CID 153357504) is (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one is N[C@H](CN1CCCC1)[C@H](C(=O)c1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is OACNNXOCHDIFCQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-17(14-24-8-1-2-9-24)20(21(25)16-4-3-7-23-13-16)15-5-6-18-19(12-15)27-11-10-26-18/h3-7,12-13,17,20H,1-2,8-11,14,22H2/t17-,20-/m1/s1.
What are the key properties of (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one?
(2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-yl-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 153357504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).