[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride

C24H31ClN2O2 — CID 120745672

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
SMILESCc1ccc(C2(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)CCOCC2)cc1.Cl
InChIInChI=1S/C24H30N2O2.ClH/c1-18-7-9-21(10-8-18)24(11-13-28-14-12-24)23(27)26-16-20(15-25)22(17-26)19-5-3-2-4-6-19;/h2-10,20,22H,11-17,25H2,1H3;1H/t20-,22+;/m1./s1
InChIKeyQTOHTWNWWQBVHS-LBPAWUGGSA-N
MW414.98 g/mol
LogP3.67
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride (PubChem CID 120745672) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
PubChem CID120745672
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
SMILESCc1ccc(C2(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)CCOCC2)cc1.Cl
InChIInChI=1S/C24H30N2O2.ClH/c1-18-7-9-21(10-8-18)24(11-13-28-14-12-24)23(27)26-16-20(15-25)22(17-26)19-5-3-2-4-6-19;/h2-10,20,22H,11-17,25H2,1H3;1H/t20-,22+;/m1./s1
InChIKeyQTOHTWNWWQBVHS-LBPAWUGGSA-N
XLogP3.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120747893
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120743069
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 120741833
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120743012
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
[2-(4-methylphenyl)morpholin-4-yl]-(4-phenyloxan-4-yl)methanone
CID 121134836
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 120746793
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
CID 120742867

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride (CID 120745672) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride is Cc1ccc(C2(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)CCOCC2)cc1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The InChIKey is QTOHTWNWWQBVHS-LBPAWUGGSA-N. The full InChI is InChI=1S/C24H30N2O2.ClH/c1-18-7-9-21(10-8-18)24(11-13-28-14-12-24)23(27)26-16-20(15-25)22(17-26)19-5-3-2-4-6-19;/h2-10,20,22H,11-17,25H2,1H3;1H/t20-,22+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120745672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).