[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C16H16N2O4S — CID 95249563

IUPAC[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H16N2O4S/c1-22-13-7-3-2-5-11(13)12-6-4-10-17(12)16(19)14-8-9-15(23-14)18(20)21/h2-3,5,7-9,12H,4,6,10H2,1H3/t12-/m1/s1
InChIKeyNBVSRDSNPQYMBB-GFCCVEGCSA-N
MW332.38 g/mol
LogP3.64
Rot. Bonds4

About [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 95249563) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID95249563
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H16N2O4S/c1-22-13-7-3-2-5-11(13)12-6-4-10-17(12)16(19)14-8-9-15(23-14)18(20)21/h2-3,5,7-9,12H,4,6,10H2,1H3/t12-/m1/s1
InChIKeyNBVSRDSNPQYMBB-GFCCVEGCSA-N
XLogP3.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51550650
[4-(aminomethyl)phenyl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119316524
(2,6-dimethoxyphenyl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053428
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
[2-(2-methoxyphenyl)pyrrolidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 77087483
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
CID 112793909
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 42026214
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 95249563) is [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is COc1ccccc1[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is NBVSRDSNPQYMBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-13-7-3-2-5-11(13)12-6-4-10-17(12)16(19)14-8-9-15(23-14)18(20)21/h2-3,5,7-9,12H,4,6,10H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 95249563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).