(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C15H21ClN2O3 — CID 119314979

IUPAC(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13;/h2,4,6,10,12H,3,5,7-9,16H2,1H3;1H/t10-,12?;/m1./s1
InChIKeyDBMNTLNRTJCEMY-CUVFJIIPSA-N
MW312.80 g/mol
LogP1.89
Rot. Bonds2

About (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119314979) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119314979
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13;/h2,4,6,10,12H,3,5,7-9,16H2,1H3;1H/t10-,12?;/m1./s1
InChIKeyDBMNTLNRTJCEMY-CUVFJIIPSA-N
XLogP1.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119314979) is (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCCC1c1cccc2c1OCCO2.Cl.
What is the InChIKey of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is DBMNTLNRTJCEMY-CUVFJIIPSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-10(16)15(18)17-7-3-5-12(17)11-4-2-6-13-14(11)20-9-8-19-13;/h2,4,6,10,12H,3,5,7-9,16H2,1H3;1H/t10-,12?;/m1./s1.
What are the key properties of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).