sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide

C31H48N7NaO9 — CID 158728189

IUPACsodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C15H18N2O5.2C8H15NO2.N3.Na/c1-3-14(18)13-8-12(9-16(13)2)22-15(19)10-4-6-11(7-5-10)17(20)21;2*1-3-8(11)7-4-6(10)5-9(7)2;1-3-2;/h4-7,12-13H,3,8-9H2,1-2H3;2*6-7,10H,3-5H2,1-2H3;;/q;;;-1;+1/t12-,13-;6-,7+;6-,7-;;/m010../s1
InChIKeyVHMHGFNSTZJTBO-GPJANJCBSA-N
MW685.76 g/mol
LogP-0.27
Rot. Bonds9

About sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide

sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide (PubChem CID 158728189) has the molecular formula C31H48N7NaO9 and a molecular weight of 685.76 g/mol. Its IUPAC name is sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide.

Molecular Properties

Compound Namesodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide
PubChem CID158728189
Molecular FormulaC31H48N7NaO9
Molecular Weight685.76 g/mol
Exact Mass685.34
IUPAC Namesodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C15H18N2O5.2C8H15NO2.N3.Na/c1-3-14(18)13-8-12(9-16(13)2)22-15(19)10-4-6-11(7-5-10)17(20)21;2*1-3-8(11)7-4-6(10)5-9(7)2;1-3-2;/h4-7,12-13H,3,8-9H2,1-2H3;2*6-7,10H,3-5H2,1-2H3;;/q;;;-1;+1/t12-,13-;6-,7+;6-,7-;;/m010../s1
InChIKeyVHMHGFNSTZJTBO-GPJANJCBSA-N
XLogP-0.27
TPSA229.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide?
The IUPAC name of sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide (CID 158728189) is sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide.
What is the SMILES notation for sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide?
The canonical SMILES for sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide is CCC(=O)[C@@H]1C[C@@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](O)CN1C.CCC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide?
The InChIKey is VHMHGFNSTZJTBO-GPJANJCBSA-N. The full InChI is InChI=1S/C15H18N2O5.2C8H15NO2.N3.Na/c1-3-14(18)13-8-12(9-16(13)2)22-15(19)10-4-6-11(7-5-10)17(20)21;2*1-3-8(11)7-4-6(10)5-9(7)2;1-3-2;/h4-7,12-13H,3,8-9H2,1-2H3;2*6-7,10H,3-5H2,1-2H3;;/q;;;-1;+1/t12-,13-;6-,7+;6-,7-;;/m010../s1.
What are the key properties of sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide?
sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide has a molecular weight of 685.76 g/mol, XLogP of -0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide is sourced from PubChem (CID 158728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).