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

C16H16Cl2N2OS — CID 120743162

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cc(Cl)sc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16Cl2N2OS/c17-14-6-12(15(18)22-14)16(21)20-8-11(7-19)13(9-20)10-4-2-1-3-5-10/h1-6,11,13H,7-9,19H2/t11-,13+/m1/s1
InChIKeyKPROPRZFKQTTFG-YPMHNXCESA-N
MW355.29 g/mol
LogP3.87
Rot. Bonds3

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 120743162) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID120743162
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cc(Cl)sc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16Cl2N2OS/c17-14-6-12(15(18)22-14)16(21)20-8-11(7-19)13(9-20)10-4-2-1-3-5-10/h1-6,11,13H,7-9,19H2/t11-,13+/m1/s1
InChIKeyKPROPRZFKQTTFG-YPMHNXCESA-N
XLogP3.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone (CID 120743162) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone is NC[C@@H]1CN(C(=O)c2cc(Cl)sc2Cl)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is KPROPRZFKQTTFG-YPMHNXCESA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c17-14-6-12(15(18)22-14)16(21)20-8-11(7-19)13(9-20)10-4-2-1-3-5-10/h1-6,11,13H,7-9,19H2/t11-,13+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 355.29 g/mol, XLogP of 3.87, 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]-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 120743162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).