(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid

C13H20IN3O2 — CID 67209070

IUPAC(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCc1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1I
InChIInChI=1S/C13H20IN3O2/c1-8-9(14)16-10(15-8)13(12(2,3)4)6-5-7-17(13)11(18)19/h5-7H2,1-4H3,(H,15,16)(H,18,19)/t13-/m1/s1
InChIKeyKDLMKNVVSKAGOK-CYBMUJFWSA-N
MW377.23 g/mol
LogP3.34
Rot. Bonds1

About (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 67209070) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID67209070
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Name(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCc1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1I
InChIInChI=1S/C13H20IN3O2/c1-8-9(14)16-10(15-8)13(12(2,3)4)6-5-7-17(13)11(18)19/h5-7H2,1-4H3,(H,15,16)(H,18,19)/t13-/m1/s1
InChIKeyKDLMKNVVSKAGOK-CYBMUJFWSA-N
XLogP3.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.34
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)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid (CID 67209070) is (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid is Cc1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1I.
What is the InChIKey of (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is KDLMKNVVSKAGOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-8-9(14)16-10(15-8)13(12(2,3)4)6-5-7-17(13)11(18)19/h5-7H2,1-4H3,(H,15,16)(H,18,19)/t13-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 377.23 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67209070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).