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

C21H27ClN2O3 — CID 120748899

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
SMILESCOCCCOc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-25-11-6-12-26-18-10-5-9-17(13-18)21(24)23-14-19(20(22)15-23)16-7-3-2-4-8-16;/h2-5,7-10,13,19-20H,6,11-12,14-15,22H2,1H3;1H/t19-,20+;/m0./s1
InChIKeyZFKNETDQFOMGQI-CMXBXVFLSA-N
MW390.91 g/mol
LogP3.09
Rot. Bonds7

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride (PubChem CID 120748899) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
PubChem CID120748899
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
SMILESCOCCCOc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-25-11-6-12-26-18-10-5-9-17(13-18)21(24)23-14-19(20(22)15-23)16-7-3-2-4-8-16;/h2-5,7-10,13,19-20H,6,11-12,14-15,22H2,1H3;1H/t19-,20+;/m0./s1
InChIKeyZFKNETDQFOMGQI-CMXBXVFLSA-N
XLogP3.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 120748729

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride (CID 120748899) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride is COCCCOc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The InChIKey is ZFKNETDQFOMGQI-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-25-11-6-12-26-18-10-5-9-17(13-18)21(24)23-14-19(20(22)15-23)16-7-3-2-4-8-16;/h2-5,7-10,13,19-20H,6,11-12,14-15,22H2,1H3;1H/t19-,20+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.09, 7 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]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120748899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).