(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C15H19ClN2O3 — CID 97093361

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H]1N(C)C
InChIInChI=1S/C15H19ClN2O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-11(16)14-13(5-10)20-8-21-14/h4-5,9,12H,6-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyCMYQYHWHKMSAOI-JOYOIKCWSA-N
MW310.78 g/mol
LogP2.09
Rot. Bonds2

About (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 97093361) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID97093361
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H]1N(C)C
InChIInChI=1S/C15H19ClN2O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-11(16)14-13(5-10)20-8-21-14/h4-5,9,12H,6-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyCMYQYHWHKMSAOI-JOYOIKCWSA-N
XLogP2.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093358
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 103543301
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 97093361) is (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is C[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H]1N(C)C.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is CMYQYHWHKMSAOI-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-11(16)14-13(5-10)20-8-21-14/h4-5,9,12H,6-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 310.78 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97093361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).