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

C15H16Cl2N2OS — CID 120747084

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H15ClN2OS.ClH/c16-14-7-6-13(20-14)15(19)18-8-11(12(17)9-18)10-4-2-1-3-5-10;/h1-7,11-12H,8-9,17H2;1H/t11-,12+;/m0./s1
InChIKeyURJLLMAIMFYYNX-ZVWHLABXSA-N
MW343.28 g/mol
LogP3.39
Rot. Bonds2

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride (PubChem CID 120747084) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
PubChem CID120747084
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H15ClN2OS.ClH/c16-14-7-6-13(20-14)15(19)18-8-11(12(17)9-18)10-4-2-1-3-5-10;/h1-7,11-12H,8-9,17H2;1H/t11-,12+;/m0./s1
InChIKeyURJLLMAIMFYYNX-ZVWHLABXSA-N
XLogP3.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
(5-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671594
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120749297
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120749229
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride (CID 120747084) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
The InChIKey is URJLLMAIMFYYNX-ZVWHLABXSA-N. The full InChI is InChI=1S/C15H15ClN2OS.ClH/c16-14-7-6-13(20-14)15(19)18-8-11(12(17)9-18)10-4-2-1-3-5-10;/h1-7,11-12H,8-9,17H2;1H/t11-,12+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride has a molecular weight of 343.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120747084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).