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

C17H20ClN3O3S — CID 120744703

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
SMILESCc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H19N3O3S.ClH/c1-11-15(20(22)23)7-16(24-11)17(21)19-9-13(8-18)14(10-19)12-5-3-2-4-6-12;/h2-7,13-14H,8-10,18H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKKLPRAUWRNCEDF-DFQHDRSWSA-N
MW381.89 g/mol
LogP3.20
Rot. Bonds4

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride (PubChem CID 120744703) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
PubChem CID120744703
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
SMILESCc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H19N3O3S.ClH/c1-11-15(20(22)23)7-16(24-11)17(21)19-9-13(8-18)14(10-19)12-5-3-2-4-6-12;/h2-7,13-14H,8-10,18H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKKLPRAUWRNCEDF-DFQHDRSWSA-N
XLogP3.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120742703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
CID 120743379
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
CID 120742357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride (CID 120744703) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride is Cc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride?
The InChIKey is KKLPRAUWRNCEDF-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H19N3O3S.ClH/c1-11-15(20(22)23)7-16(24-11)17(21)19-9-13(8-18)14(10-19)12-5-3-2-4-6-12;/h2-7,13-14H,8-10,18H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride has a molecular weight of 381.89 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120744703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).