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

C23H29ClN2O — CID 120742867

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O.ClH/c24-15-20-16-25(17-21(20)19-10-5-2-6-11-19)22(26)23(12-7-13-23)14-18-8-3-1-4-9-18;/h1-6,8-11,20-21H,7,12-17,24H2;1H/t20-,21+;/m1./s1
InChIKeyZJUNFRFSKPMPQJ-BHDTVMLSSA-N
MW384.95 g/mol
LogP4.02
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride (PubChem CID 120742867) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
PubChem CID120742867
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O.ClH/c24-15-20-16-25(17-21(20)19-10-5-2-6-11-19)22(26)23(12-7-13-23)14-18-8-3-1-4-9-18;/h1-6,8-11,20-21H,7,12-17,24H2;1H/t20-,21+;/m1./s1
InChIKeyZJUNFRFSKPMPQJ-BHDTVMLSSA-N
XLogP4.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
CID 119486862
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
(4-amino-3-ethylpiperidin-1-yl)-(1-benzylcyclobutyl)methanone;hydrochloride
CID 155820492
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 120741833
[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylpyrrolidin-1-yl]-phenylmethanone;hydrochloride
CID 120743449
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120743069
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride (CID 120742867) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride?
The InChIKey is ZJUNFRFSKPMPQJ-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H28N2O.ClH/c24-15-20-16-25(17-21(20)19-10-5-2-6-11-19)22(26)23(12-7-13-23)14-18-8-3-1-4-9-18;/h1-6,8-11,20-21H,7,12-17,24H2;1H/t20-,21+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride is sourced from PubChem (CID 120742867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).