[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate

C14H17FN4O2 — CID 131740639

IUPAC[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNCC[C@H]1n1c(N)nc2ccc(F)cc21
InChIInChI=1S/C14H17FN4O2/c1-8(20)21-13-7-17-5-4-11(13)19-12-6-9(15)2-3-10(12)18-14(19)16/h2-3,6,11,13,17H,4-5,7H2,1H3,(H2,16,18)/t11-,13-/m1/s1
InChIKeyKCZJGULQBIPJLE-DGCLKSJQSA-N
MW292.31 g/mol
LogP1.22
Rot. Bonds2

About [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate

[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate (PubChem CID 131740639) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate
PubChem CID131740639
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNCC[C@H]1n1c(N)nc2ccc(F)cc21
InChIInChI=1S/C14H17FN4O2/c1-8(20)21-13-7-17-5-4-11(13)19-12-6-9(15)2-3-10(12)18-14(19)16/h2-3,6,11,13,17H,4-5,7H2,1H3,(H2,16,18)/t11-,13-/m1/s1
InChIKeyKCZJGULQBIPJLE-DGCLKSJQSA-N
XLogP1.22
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate
CID 89475241
6-fluoro-1-(3-methoxycyclobutyl)benzimidazol-2-amine
CID 114119889
1-(2,2-dimethyloxan-4-yl)-6-fluorobenzimidazol-2-amine
CID 83028668
6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
CID 80720770
1-(1-cyclopropylpyrrolidin-3-yl)-6-fluorobenzimidazol-2-amine
CID 55068116
(3R,4R)-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 76901758
(3S,4S)-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 76901959
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733
[(4S)-3-acetyloxypiperidin-4-yl] acetate
CID 66827277
ethyl 1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)cyclopropane-1-carboxylate
CID 79480052
methyl 2-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62377357
5-fluoro-1-(pyrrolidin-3-ylmethyl)benzimidazol-2-amine
CID 84796895

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate (CID 131740639) is [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate is CC(=O)O[C@@H]1CNCC[C@H]1n1c(N)nc2ccc(F)cc21.
What is the InChIKey of [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate?
The InChIKey is KCZJGULQBIPJLE-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-8(20)21-13-7-17-5-4-11(13)19-12-6-9(15)2-3-10(12)18-14(19)16/h2-3,6,11,13,17H,4-5,7H2,1H3,(H2,16,18)/t11-,13-/m1/s1.
What are the key properties of [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate?
[(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate has a molecular weight of 292.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(2-amino-6-fluorobenzimidazol-1-yl)piperidin-3-yl] acetate is sourced from PubChem (CID 131740639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).