(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one

C19H25NO4 — CID 95175061

IUPAC(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OCC1CC1)C(=O)N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C19H25NO4/c1-13(24-12-14-7-8-14)19(21)20-9-3-5-16(20)15-4-2-6-17-18(15)23-11-10-22-17/h2,4,6,13-14,16H,3,5,7-12H2,1H3/t13-,16+/m0/s1
InChIKeyXOZQBODGMUJZDK-XJKSGUPXSA-N
MW331.41 g/mol
LogP2.94
Rot. Bonds5

About (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95175061) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95175061
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OCC1CC1)C(=O)N1CCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C19H25NO4/c1-13(24-12-14-7-8-14)19(21)20-9-3-5-16(20)15-4-2-6-17-18(15)23-11-10-22-17/h2,4,6,13-14,16H,3,5,7-12H2,1H3/t13-,16+/m0/s1
InChIKeyXOZQBODGMUJZDK-XJKSGUPXSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
(2R)-2-(cyclopropylmethoxy)-1-[(2S)-2-phenylazetidin-1-yl]propan-1-one
CID 95325747
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
(2R)-1-[(2S)-2-cyclopentylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)propan-1-one
CID 99579305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one (CID 95175061) is (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one is C[C@H](OCC1CC1)C(=O)N1CCC[C@@H]1c1cccc2c1OCCO2.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XOZQBODGMUJZDK-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(24-12-14-7-8-14)19(21)20-9-3-5-16(20)15-4-2-6-17-18(15)23-11-10-22-17/h2,4,6,13-14,16H,3,5,7-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 331.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95175061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).