1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone

C17H23NO4 — CID 95974654

IUPAC1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
SMILESCC(C)CCO[C@H]1CCN(C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C17H23NO4/c1-12(2)7-9-20-13-6-8-18(10-13)17(19)14-4-3-5-15-16(14)22-11-21-15/h3-5,12-13H,6-11H2,1-2H3/t13-/m0/s1
InChIKeyAYHKFWXOMNCFBK-ZDUSSCGKSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds5

About 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone

1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone (PubChem CID 95974654) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
PubChem CID95974654
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
SMILESCC(C)CCO[C@H]1CCN(C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C17H23NO4/c1-12(2)7-9-20-13-6-8-18(10-13)17(19)14-4-3-5-15-16(14)22-11-21-15/h3-5,12-13H,6-11H2,1-2H3/t13-/m0/s1
InChIKeyAYHKFWXOMNCFBK-ZDUSSCGKSA-N
XLogP2.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 96784337
1,3-benzodioxol-4-yl-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613125
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
(2-aminophenyl)-[3-(2-methylpropoxy)pyrrolidin-1-yl]methanone
CID 119946020
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124569507
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514469

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone (CID 95974654) is 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone is CC(C)CCO[C@H]1CCN(C(=O)c2cccc3c2OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone?
The InChIKey is AYHKFWXOMNCFBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)7-9-20-13-6-8-18(10-13)17(19)14-4-3-5-15-16(14)22-11-21-15/h3-5,12-13H,6-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone has a molecular weight of 305.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95974654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).