(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone

C21H24N2O3 — CID 8924310

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-22(14-16-9-10-18-19(13-16)26-15-25-18)20(17-7-3-2-4-8-17)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1
InChIKeyGBOPHQGGCATZPS-FQEVSTJZSA-N
MW352.43 g/mol
LogP3.21
Rot. Bonds5

About (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 8924310) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID8924310
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-22(14-16-9-10-18-19(13-16)26-15-25-18)20(17-7-3-2-4-8-17)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1
InChIKeyGBOPHQGGCATZPS-FQEVSTJZSA-N
XLogP3.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 26650360
(2R)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 39973215
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78808593
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119455
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8774784
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 8924310) is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone is CN(Cc1ccc2c(c1)OCO2)[C@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GBOPHQGGCATZPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(14-16-9-10-18-19(13-16)26-15-25-18)20(17-7-3-2-4-8-17)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 352.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 8924310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).