ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

C16H20N4O7 — CID 15679355

IUPACethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C16H20N4O7/c1-3-27-16(24)12-5-4-6-19(12)15(23)9(2)18-14(22)11-7-10(20(25)26)8-17-13(11)21/h7-9,12H,3-6H2,1-2H3,(H,17,21)(H,18,22)/t9-,12-/m0/s1
InChIKeyPLUPCECRKJUCBO-CABZTGNLSA-N
MW380.36 g/mol
LogP-0.04
Rot. Bonds6

About ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15679355) has the molecular formula C16H20N4O7 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15679355
Molecular FormulaC16H20N4O7
Molecular Weight380.36 g/mol
Exact Mass380.13
IUPAC Nameethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C16H20N4O7/c1-3-27-16(24)12-5-4-6-19(12)15(23)9(2)18-14(22)11-7-10(20(25)26)8-17-13(11)21/h7-9,12H,3-6H2,1-2H3,(H,17,21)(H,18,22)/t9-,12-/m0/s1
InChIKeyPLUPCECRKJUCBO-CABZTGNLSA-N
XLogP-0.04
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 15679355) is ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PLUPCECRKJUCBO-CABZTGNLSA-N. The full InChI is InChI=1S/C16H20N4O7/c1-3-27-16(24)12-5-4-6-19(12)15(23)9(2)18-14(22)11-7-10(20(25)26)8-17-13(11)21/h7-9,12H,3-6H2,1-2H3,(H,17,21)(H,18,22)/t9-,12-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 380.36 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15679355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).