2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride

C20H24ClN3O3 — CID 120761926

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O3.ClH/c21-17-11-23(10-16(17)15-4-2-1-3-5-15)12-20(24)22-9-14-6-7-18-19(8-14)26-13-25-18;/h1-8,16-17H,9-13,21H2,(H,22,24);1H/t16-,17+;/m0./s1
InChIKeyOHRAGUPRVHEUQU-MCJVGQIASA-N
MW389.88 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride (PubChem CID 120761926) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
PubChem CID120761926
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O3.ClH/c21-17-11-23(10-16(17)15-4-2-1-3-5-15)12-20(24)22-9-14-6-7-18-19(8-14)26-13-25-18;/h1-8,16-17H,9-13,21H2,(H,22,24);1H/t16-,17+;/m0./s1
InChIKeyOHRAGUPRVHEUQU-MCJVGQIASA-N
XLogP1.88
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
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N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 120761724
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 120760372
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride (CID 120761926) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride is Cl.N[C@@H]1CN(CC(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride?
The InChIKey is OHRAGUPRVHEUQU-MCJVGQIASA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c21-17-11-23(10-16(17)15-4-2-1-3-5-15)12-20(24)22-9-14-6-7-18-19(8-14)26-13-25-18;/h1-8,16-17H,9-13,21H2,(H,22,24);1H/t16-,17+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 120761926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).