N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C21H24N2O3 — CID 72838705

IUPACN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3/c1-14-3-6-17(7-4-14)18-11-23(12-19(18)22-15(2)24)10-16-5-8-20-21(9-16)26-13-25-20/h3-9,18-19H,10-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyZPQPYTHCTKAULO-RBUKOAKNSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds4

About N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 72838705) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID72838705
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3/c1-14-3-6-17(7-4-14)18-11-23(12-19(18)22-15(2)24)10-16-5-8-20-21(9-16)26-13-25-20/h3-9,18-19H,10-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyZPQPYTHCTKAULO-RBUKOAKNSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164630799
N-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 133128197
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
4-(1,3-benzodioxol-5-ylmethyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907477
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
CID 124909525
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea
CID 135610009

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 72838705) is N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is ZPQPYTHCTKAULO-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-3-6-17(7-4-14)18-11-23(12-19(18)22-15(2)24)10-16-5-8-20-21(9-16)26-13-25-20/h3-9,18-19H,10-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72838705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).