[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone

C22H28N2O3 — CID 120743964

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-26-12-5-13-27-20-10-8-18(9-11-20)22(25)24-15-19(14-23)21(16-24)17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-16,23H2,1H3/t19-,21+/m1/s1
InChIKeyNRXRGYZSVYSROD-CTNGQTDRSA-N
MW368.48 g/mol
LogP2.92
Rot. Bonds8

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone (PubChem CID 120743964) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
PubChem CID120743964
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-26-12-5-13-27-20-10-8-18(9-11-20)22(25)24-15-19(14-23)21(16-24)17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-16,23H2,1H3/t19-,21+/m1/s1
InChIKeyNRXRGYZSVYSROD-CTNGQTDRSA-N
XLogP2.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 120742038
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 120743457
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 68911676
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120743780

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone (CID 120743964) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone is COCCCOc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The InChIKey is NRXRGYZSVYSROD-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-12-5-13-27-20-10-8-18(9-11-20)22(25)24-15-19(14-23)21(16-24)17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-16,23H2,1H3/t19-,21+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone is sourced from PubChem (CID 120743964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).