1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone

C20H23ClN2OS — CID 120744868

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
SMILESNC[C@@H]1CN(C(=O)CSCc2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2OS/c21-18-8-6-15(7-9-18)13-25-14-20(24)23-11-17(10-22)19(12-23)16-4-2-1-3-5-16/h1-9,17,19H,10-14,22H2/t17-,19+/m1/s1
InChIKeyCTCYJOSPELKYLH-MJGOQNOKSA-N
MW374.94 g/mol
LogP3.77
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone (PubChem CID 120744868) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
PubChem CID120744868
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
SMILESNC[C@@H]1CN(C(=O)CSCc2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2OS/c21-18-8-6-15(7-9-18)13-25-14-20(24)23-11-17(10-22)19(12-23)16-4-2-1-3-5-16/h1-9,17,19H,10-14,22H2/t17-,19+/m1/s1
InChIKeyCTCYJOSPELKYLH-MJGOQNOKSA-N
XLogP3.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
CID 120743042
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120741994
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 120742801
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]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone (CID 120744868) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone is NC[C@@H]1CN(C(=O)CSCc2ccc(Cl)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The InChIKey is CTCYJOSPELKYLH-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c21-18-8-6-15(7-9-18)13-25-14-20(24)23-11-17(10-22)19(12-23)16-4-2-1-3-5-16/h1-9,17,19H,10-14,22H2/t17-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone has a molecular weight of 374.94 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 120744868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).