methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C16H20FN3O2 — CID 177073107

IUPACmethyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(C(C)C)ccc(F)c3[nH]2)C1
InChIInChI=1S/C16H20FN3O2/c1-9(2)11-4-5-12(17)14-13(11)18-15(19-14)10-6-7-20(8-10)16(21)22-3/h4-5,9-10H,6-8H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyWKJIAGOLPYPURO-SNVBAGLBSA-N
MW305.35 g/mol
LogP3.38
Rot. Bonds2

About methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 177073107) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID177073107
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Namemethyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(C(C)C)ccc(F)c3[nH]2)C1
InChIInChI=1S/C16H20FN3O2/c1-9(2)11-4-5-12(17)14-13(11)18-15(19-14)10-6-7-20(8-10)16(21)22-3/h4-5,9-10H,6-8H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyWKJIAGOLPYPURO-SNVBAGLBSA-N
XLogP3.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate
CID 176685490
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
methyl 4-[3-(3H-imidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 134796420
ethane;methyl 3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 123830280
5-fluoro-2-(1-propan-2-ylpiperidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 155553076
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate
CID 86779454
methyl (3R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]piperidine-1-carboxylate
CID 97231311
2-[(3S)-1-acetylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137901
2-(1-acetylpyrrolidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 18428045
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 177073107) is methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](c2nc3c(C(C)C)ccc(F)c3[nH]2)C1.
What is the InChIKey of methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WKJIAGOLPYPURO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-9(2)11-4-5-12(17)14-13(11)18-15(19-14)10-6-7-20(8-10)16(21)22-3/h4-5,9-10H,6-8H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177073107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).