(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone

C18H17ClN2O3 — CID 95175114

IUPAC(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccn1)N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C18H17ClN2O3/c19-12-6-7-20-14(11-12)18(22)21-8-2-4-15(21)13-3-1-5-16-17(13)24-10-9-23-16/h1,3,5-7,11,15H,2,4,8-10H2/t15-/m1/s1
InChIKeyQYEWETTZTAWZQA-OAHLLOKOSA-N
MW344.80 g/mol
LogP3.48
Rot. Bonds2

About (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone

(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 95175114) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
PubChem CID95175114
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccn1)N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C18H17ClN2O3/c19-12-6-7-20-14(11-12)18(22)21-8-2-4-15(21)13-3-1-5-16-17(13)24-10-9-23-16/h1,3,5-7,11,15H,2,4,8-10H2/t15-/m1/s1
InChIKeyQYEWETTZTAWZQA-OAHLLOKOSA-N
XLogP3.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 138994776
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone
CID 128882361
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
(4-chloro-2-pyridinyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 61051101
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055195
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone (CID 95175114) is (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)ccn1)N1CCC[C@@H]1c1cccc2c1OCCO2.
What is the InChIKey of (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QYEWETTZTAWZQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-12-6-7-20-14(11-12)18(22)21-8-2-4-15(21)13-3-1-5-16-17(13)24-10-9-23-16/h1,3,5-7,11,15H,2,4,8-10H2/t15-/m1/s1.
What are the key properties of (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone?
(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 344.80 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).