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

C16H17N3O3S — CID 120742703

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17N3O3S/c17-8-12-9-18(10-13(12)11-4-2-1-3-5-11)16(20)14-6-7-15(23-14)19(21)22/h1-7,12-13H,8-10,17H2/t12-,13+/m1/s1
InChIKeyWPVNEHQPHIOTDA-OLZOCXBDSA-N
MW331.40 g/mol
LogP2.47
Rot. Bonds4

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 120742703) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID120742703
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H17N3O3S/c17-8-12-9-18(10-13(12)11-4-2-1-3-5-11)16(20)14-6-7-15(23-14)19(21)22/h1-7,12-13H,8-10,17H2/t12-,13+/m1/s1
InChIKeyWPVNEHQPHIOTDA-OLZOCXBDSA-N
XLogP2.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.47
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'}

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(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]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766034
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
[(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]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(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]-(2,5-dichlorothiophen-3-yl)methanone
CID 120743162
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 120742703) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is NC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is WPVNEHQPHIOTDA-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17N3O3S/c17-8-12-9-18(10-13(12)11-4-2-1-3-5-11)16(20)14-6-7-15(23-14)19(21)22/h1-7,12-13H,8-10,17H2/t12-,13+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 331.40 g/mol, XLogP of 2.47, 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-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 120742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).