methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate

C20H27N5O7 — CID 10003846

IUPACmethyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccno2)C[C@H]1C(=O)OC)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N5O7/c1-3-4-5-6-7-15(23-12-17(21-13-23)25(28)29)19(26)24-11-14(10-16(24)20(27)30-2)31-18-8-9-22-32-18/h8-9,12-16H,3-7,10-11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMAFHJWLPFVZRJM-XHSDSOJGSA-N
MW449.46 g/mol
LogP2.51
Rot. Bonds11

About methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate (PubChem CID 10003846) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate
PubChem CID10003846
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Namemethyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccno2)C[C@H]1C(=O)OC)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N5O7/c1-3-4-5-6-7-15(23-12-17(21-13-23)25(28)29)19(26)24-11-14(10-16(24)20(27)30-2)31-18-8-9-22-32-18/h8-9,12-16H,3-7,10-11H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMAFHJWLPFVZRJM-XHSDSOJGSA-N
XLogP2.51
TPSA142.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate (CID 10003846) is methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate is CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccno2)C[C@H]1C(=O)OC)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate?
The InChIKey is MAFHJWLPFVZRJM-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H27N5O7/c1-3-4-5-6-7-15(23-12-17(21-13-23)25(28)29)19(26)24-11-14(10-16(24)20(27)30-2)31-18-8-9-22-32-18/h8-9,12-16H,3-7,10-11H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 2.51, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10003846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).