[(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

About [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67209165) has the molecular formula C15H23IN4O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name	[(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID	67209165
Molecular Formula	C15H23IN4O3
Molecular Weight	434.28 g/mol
Exact Mass	434.08
IUPAC Name	[(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILES	CC(C)[C@@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(I)[nH]1)N(C)C(=O)O
InChI	InChI=1S/C15H23IN4O3/c1-8(2)12(19(4)15(22)23)14(21)20-7-9(3)5-10(20)13-17-6-11(16)18-13/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,22,23)/t9-,10+,12+/m1/s1
InChIKey	UFNKPYSQNIFPFT-SCVCMEIPSA-N
XLogP	2.56
TPSA	89.53 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.28
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67209165) is [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(I)[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is UFNKPYSQNIFPFT-SCVCMEIPSA-N. The full InChI is InChI=1S/C15H23IN4O3/c1-8(2)12(19(4)15(22)23)14(21)20-7-9(3)5-10(20)13-17-6-11(16)18-13/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,22,23)/t9-,10+,12+/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 434.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67209165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).