[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride

C20H27ClN2O — CID 120743423

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2C3C4CCC(C4)C23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O.ClH/c21-9-15-10-22(11-16(15)12-4-2-1-3-5-12)20(23)19-17-13-6-7-14(8-13)18(17)19;/h1-5,13-19H,6-11,21H2;1H/t13?,14?,15-,16+,17?,18?,19?;/m1./s1
InChIKeyPUCHJKBAJFPIMC-QEAYNJMHSA-N
MW346.90 g/mol
LogP2.90
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride (PubChem CID 120743423) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
PubChem CID120743423
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2C3C4CCC(C4)C23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O.ClH/c21-9-15-10-22(11-16(15)12-4-2-1-3-5-12)20(23)19-17-13-6-7-14(8-13)18(17)19;/h1-5,13-19H,6-11,21H2;1H/t13?,14?,15-,16+,17?,18?,19?;/m1./s1
InChIKeyPUCHJKBAJFPIMC-QEAYNJMHSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
(4R)-4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one;hydrochloride
CID 120745296
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone;hydrochloride
CID 120744823
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
CID 120744511
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
CID 120741849
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
CID 120742248
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one;hydrochloride
CID 120742550

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride (CID 120743423) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2C3C4CCC(C4)C23)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride?
The InChIKey is PUCHJKBAJFPIMC-QEAYNJMHSA-N. The full InChI is InChI=1S/C20H26N2O.ClH/c21-9-15-10-22(11-16(15)12-4-2-1-3-5-12)20(23)19-17-13-6-7-14(8-13)18(17)19;/h1-5,13-19H,6-11,21H2;1H/t13?,14?,15-,16+,17?,18?,19?;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 2.90, 3 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]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride is sourced from PubChem (CID 120743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).