methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate

C11H15IN4O2 — CID 89487616

IUPACmethyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(I)cn1[C@H](CN=[N+]=[N-])C(C)C
InChIInChI=1S/C11H15IN4O2/c1-7(2)10(5-14-15-13)16-6-8(12)4-9(16)11(17)18-3/h4,6-7,10H,5H2,1-3H3/t10-/m1/s1
InChIKeyPADMDSDQZGDPQU-SNVBAGLBSA-N
MW362.17 g/mol
LogP3.39
Rot. Bonds5

About methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate

methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate (PubChem CID 89487616) has the molecular formula C11H15IN4O2 and a molecular weight of 362.17 g/mol. Its IUPAC name is methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate
PubChem CID89487616
Molecular FormulaC11H15IN4O2
Molecular Weight362.17 g/mol
Exact Mass362.02
IUPAC Namemethyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(I)cn1[C@H](CN=[N+]=[N-])C(C)C
InChIInChI=1S/C11H15IN4O2/c1-7(2)10(5-14-15-13)16-6-8(12)4-9(16)11(17)18-3/h4,6-7,10H,5H2,1-3H3/t10-/m1/s1
InChIKeyPADMDSDQZGDPQU-SNVBAGLBSA-N
XLogP3.39
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate (CID 89487616) is methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate is COC(=O)c1cc(I)cn1[C@H](CN=[N+]=[N-])C(C)C.
What is the InChIKey of methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate?
The InChIKey is PADMDSDQZGDPQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15IN4O2/c1-7(2)10(5-14-15-13)16-6-8(12)4-9(16)11(17)18-3/h4,6-7,10H,5H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate?
methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate has a molecular weight of 362.17 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-azido-3-methylbutan-2-yl]-4-iodopyrrole-2-carboxylate is sourced from PubChem (CID 89487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).