(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

C16H20BrN3O2 — CID 154392144

IUPAC(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2nc3ccc(Br)cc3[nH]2)CCCN1C(=O)O
InChIInChI=1S/C16H20BrN3O2/c1-15(2,3)16(7-4-8-20(16)14(21)22)13-18-11-6-5-10(17)9-12(11)19-13/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,21,22)/t16-/m1/s1
InChIKeyJFUQTQXCXNITJC-MRXNPFEDSA-N
MW366.26 g/mol
LogP4.34
Rot. Bonds1

About (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 154392144) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID154392144
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2nc3ccc(Br)cc3[nH]2)CCCN1C(=O)O
InChIInChI=1S/C16H20BrN3O2/c1-15(2,3)16(7-4-8-20(16)14(21)22)13-18-11-6-5-10(17)9-12(11)19-13/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,21,22)/t16-/m1/s1
InChIKeyJFUQTQXCXNITJC-MRXNPFEDSA-N
XLogP4.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-tert-butyl-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67209070
2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
1-(6-bromo-1H-benzimidazol-2-yl)cyclobutan-1-amine
CID 81161162
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 66848658
(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 87177925
6-bromo-2-(4-ethylpiperidin-4-yl)-1H-benzimidazole
CID 55178535
1-[(6-bromo-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 54920062
(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
CID 167779295
tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90790079
ethyl 1-(6-bromo-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 82563531
1-(6-methyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 83857720
2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid
CID 67468996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (CID 154392144) is (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(c2nc3ccc(Br)cc3[nH]2)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is JFUQTQXCXNITJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-15(2,3)16(7-4-8-20(16)14(21)22)13-18-11-6-5-10(17)9-12(11)19-13/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,21,22)/t16-/m1/s1.
What are the key properties of (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
(2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 366.26 g/mol, XLogP of 4.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154392144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).