[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride

C16H18Cl2N2OS — CID 120742712

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17ClN2OS.ClH/c17-15-7-6-14(21-15)16(20)19-9-12(8-18)13(10-19)11-4-2-1-3-5-11;/h1-7,12-13H,8-10,18H2;1H/t12-,13+;/m1./s1
InChIKeyZNKNUWVBBPEIBN-KZCZEQIWSA-N
MW357.31 g/mol
LogP3.64
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride (PubChem CID 120742712) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
PubChem CID120742712
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17ClN2OS.ClH/c17-15-7-6-14(21-15)16(20)19-9-12(8-18)13(10-19)11-4-2-1-3-5-11;/h1-7,12-13H,8-10,18H2;1H/t12-,13+;/m1./s1
InChIKeyZNKNUWVBBPEIBN-KZCZEQIWSA-N
XLogP3.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120747084
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120742703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 120743162
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
CID 120744703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
CID 120743379
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride (CID 120742712) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The InChIKey is ZNKNUWVBBPEIBN-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H17ClN2OS.ClH/c17-15-7-6-14(21-15)16(20)19-9-12(8-18)13(10-19)11-4-2-1-3-5-11;/h1-7,12-13H,8-10,18H2;1H/t12-,13+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride has a molecular weight of 357.31 g/mol, XLogP of 3.64, 3 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]-(5-chlorothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120742712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).