tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C19H24IN3O2 — CID 89488290

IUPACtert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2CC2)C[C@H]1c1nc2ccc(I)cc2[nH]1
InChIInChI=1S/C19H24IN3O2/c1-19(2,3)25-18(24)23-10-12(11-4-5-11)8-16(23)17-21-14-7-6-13(20)9-15(14)22-17/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyHZKBAWVSKVZQHV-WBMJQRKESA-N
MW453.32 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 89488290) has the molecular formula C19H24IN3O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID89488290
Molecular FormulaC19H24IN3O2
Molecular Weight453.32 g/mol
Exact Mass453.09
IUPAC Nametert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2CC2)C[C@H]1c1nc2ccc(I)cc2[nH]1
InChIInChI=1S/C19H24IN3O2/c1-19(2,3)25-18(24)23-10-12(11-4-5-11)8-16(23)17-21-14-7-6-13(20)9-15(14)22-17/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyHZKBAWVSKVZQHV-WBMJQRKESA-N
XLogP4.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237002
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 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 66982100
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 144601486
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 118128350
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706
tert-butyl (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67209063
tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 89488290) is tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C2CC2)C[C@H]1c1nc2ccc(I)cc2[nH]1.
What is the InChIKey of tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HZKBAWVSKVZQHV-WBMJQRKESA-N. The full InChI is InChI=1S/C19H24IN3O2/c1-19(2,3)25-18(24)23-10-12(11-4-5-11)8-16(23)17-21-14-7-6-13(20)9-15(14)22-17/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 453.32 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89488290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).