[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride

C18H19ClN2O3 — CID 120748221

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O3.ClH/c19-15-10-20(9-14(15)12-4-2-1-3-5-12)18(21)13-6-7-16-17(8-13)23-11-22-16;/h1-8,14-15H,9-11,19H2;1H/t14-,15+;/m0./s1
InChIKeyQWEKALVRMVQPLA-LDXVYITESA-N
MW346.81 g/mol
LogP2.40
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride (PubChem CID 120748221) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
PubChem CID120748221
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O3.ClH/c19-15-10-20(9-14(15)12-4-2-1-3-5-12)18(21)13-6-7-16-17(8-13)23-11-22-16;/h1-8,14-15H,9-11,19H2;1H/t14-,15+;/m0./s1
InChIKeyQWEKALVRMVQPLA-LDXVYITESA-N
XLogP2.40
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 42863650
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 120748729
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
CID 120761926
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 120746789

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride (CID 120748221) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
The InChIKey is QWEKALVRMVQPLA-LDXVYITESA-N. The full InChI is InChI=1S/C18H18N2O3.ClH/c19-15-10-20(9-14(15)12-4-2-1-3-5-12)18(21)13-6-7-16-17(8-13)23-11-22-16;/h1-8,14-15H,9-11,19H2;1H/t14-,15+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 120748221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).