methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C16H20FN3O3 — CID 86807022

IUPACmethyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCn1c(CN2CC(O)CC2C(=O)OC)nc2c(F)cccc21
InChIInChI=1S/C16H20FN3O3/c1-3-20-12-6-4-5-11(17)15(12)18-14(20)9-19-8-10(21)7-13(19)16(22)23-2/h4-6,10,13,21H,3,7-9H2,1-2H3
InChIKeyNCEGSKUWZKUMEE-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.30
Rot. Bonds4

About methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 86807022) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID86807022
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Namemethyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCn1c(CN2CC(O)CC2C(=O)OC)nc2c(F)cccc21
InChIInChI=1S/C16H20FN3O3/c1-3-20-12-6-4-5-11(17)15(12)18-14(20)9-19-8-10(21)7-13(19)16(22)23-2/h4-6,10,13,21H,3,7-9H2,1-2H3
InChIKeyNCEGSKUWZKUMEE-UHFFFAOYSA-N
XLogP1.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Trifluoromethyl-benzoimidazol-1-yl)-butyric acid
CID 646477
1-Butoxy-3-(2-methyl-benzoimidazol-1-yl)-propan-2-ol
CID 653128
2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 3837106
Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate
CID 13086945
2-[3-[[1-(3-Hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]acetic acid
CID 15956490
(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol
CID 44568627
4-[6-[Bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753442
Butanoic acid, (2,3-dihydrooxazolo(3,2-a)benzimidazol-2-yl)methyl ester
CID 3060870
4-(5-(Bis(2-hydroxyethyl)amino)-1-methylbenzimidazol-2-yl)butanoic acid
CID 13755672
2-(2-propyl-1H-benzimidazol-1-yl)propanoic acid
CID 3890819
4-[6-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
CID 118753452
4-[6-[2-Chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
CID 118753455

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 86807022) is methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is CCn1c(CN2CC(O)CC2C(=O)OC)nc2c(F)cccc21.
What is the InChIKey of methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NCEGSKUWZKUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-3-20-12-6-4-5-11(17)15(12)18-14(20)9-19-8-10(21)7-13(19)16(22)23-2/h4-6,10,13,21H,3,7-9H2,1-2H3.
What are the key properties of methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 86807022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).