methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate

C10H15N3O4 — CID 15163430

IUPACmethyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
SMILESCCC(C)[C@@H](C(=O)OC)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-4-7(2)9(10(14)17-3)12-5-8(11-6-12)13(15)16/h5-7,9H,4H2,1-3H3/t7?,9-/m0/s1
InChIKeyMULMJISLVOEIQU-NETXQHHPSA-N
MW241.25 g/mol
LogP1.55
Rot. Bonds5

About methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate

methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate (PubChem CID 15163430) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
PubChem CID15163430
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namemethyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
SMILESCCC(C)[C@@H](C(=O)OC)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-4-7(2)9(10(14)17-3)12-5-8(11-6-12)13(15)16/h5-7,9H,4H2,1-3H3/t7?,9-/m0/s1
InChIKeyMULMJISLVOEIQU-NETXQHHPSA-N
XLogP1.55
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate (CID 15163430) is methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate is CCC(C)[C@@H](C(=O)OC)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate?
The InChIKey is MULMJISLVOEIQU-NETXQHHPSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-7(2)9(10(14)17-3)12-5-8(11-6-12)13(15)16/h5-7,9H,4H2,1-3H3/t7?,9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate?
methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate has a molecular weight of 241.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate is sourced from PubChem (CID 15163430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).