2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H25IN2O4 — CID 40830383

IUPAC2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(I)cc(C)c1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C
InChIInChI=1S/C18H25IN2O4/c1-10(2)9-25-18(24)21-8-14(22)7-15(21)17(23)20-16-11(3)5-13(19)6-12(16)4/h5-6,10,14-15,22H,7-9H2,1-4H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyCAAMVPCUWMJKHJ-GJZGRUSLSA-N
MW460.31 g/mol
LogP3.07
Rot. Bonds4

About 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 40830383) has the molecular formula C18H25IN2O4 and a molecular weight of 460.31 g/mol. Its IUPAC name is 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID40830383
Molecular FormulaC18H25IN2O4
Molecular Weight460.31 g/mol
Exact Mass460.09
IUPAC Name2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(I)cc(C)c1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C
InChIInChI=1S/C18H25IN2O4/c1-10(2)9-25-18(24)21-8-14(22)7-15(21)17(23)20-16-11(3)5-13(19)6-12(16)4/h5-6,10,14-15,22H,7-9H2,1-4H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyCAAMVPCUWMJKHJ-GJZGRUSLSA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 40830383) is 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(I)cc(C)c1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CAAMVPCUWMJKHJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25IN2O4/c1-10(2)9-25-18(24)21-8-14(22)7-15(21)17(23)20-16-11(3)5-13(19)6-12(16)4/h5-6,10,14-15,22H,7-9H2,1-4H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 460.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 40830383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).