(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid

C10H14IN3O2 — CID 67209082

IUPAC(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
SMILESCc1[nH]c([C@@H]2C[C@H](C)CN2C(=O)O)nc1I
InChIInChI=1S/C10H14IN3O2/c1-5-3-7(14(4-5)10(15)16)9-12-6(2)8(11)13-9/h5,7H,3-4H2,1-2H3,(H,12,13)(H,15,16)/t5-,7-/m0/s1
InChIKeyGTZSRDHQAUUMLD-FSPLSTOPSA-N
MW335.15 g/mol
LogP2.38
Rot. Bonds1

About (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid

(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 67209082) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
PubChem CID67209082
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
SMILESCc1[nH]c([C@@H]2C[C@H](C)CN2C(=O)O)nc1I
InChIInChI=1S/C10H14IN3O2/c1-5-3-7(14(4-5)10(15)16)9-12-6(2)8(11)13-9/h5,7H,3-4H2,1-2H3,(H,12,13)(H,15,16)/t5-,7-/m0/s1
InChIKeyGTZSRDHQAUUMLD-FSPLSTOPSA-N
XLogP2.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid (CID 67209082) is (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid is Cc1[nH]c([C@@H]2C[C@H](C)CN2C(=O)O)nc1I.
What is the InChIKey of (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is GTZSRDHQAUUMLD-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-5-3-7(14(4-5)10(15)16)9-12-6(2)8(11)13-9/h5,7H,3-4H2,1-2H3,(H,12,13)(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 335.15 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67209082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).