tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate

C15H20N2O5S — CID 91650471

IUPACtert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H20N2O5S/c1-9(18)12-8-11(17(20)21)13(23-12)16-7-5-6-10(16)14(19)22-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyNUXBJFBGZQQSOT-JTQLQIEISA-N
MW340.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate (PubChem CID 91650471) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
PubChem CID91650471
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nametert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H20N2O5S/c1-9(18)12-8-11(17(20)21)13(23-12)16-7-5-6-10(16)14(19)22-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyNUXBJFBGZQQSOT-JTQLQIEISA-N
XLogP3.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964101
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 103941695
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2R)-1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 115537650
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate (CID 91650471) is tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate is CC(=O)c1cc([N+](=O)[O-])c(N2CCC[C@H]2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is NUXBJFBGZQQSOT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9(18)12-8-11(17(20)21)13(23-12)16-7-5-6-10(16)14(19)22-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91650471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).