tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid

C21H24FN3O3 — CID 121470979

IUPACtert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(C[C@H](c2nc3ccc(F)cc3[nH]2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)25(20(26)27)18(11-13-5-8-15(28-4)9-6-13)19-23-16-10-7-14(22)12-17(16)24-19/h5-10,12,18H,11H2,1-4H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyAQSSRFKOWRBLKQ-GOSISDBHSA-N
MW385.44 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid

tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid (PubChem CID 121470979) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid
PubChem CID121470979
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nametert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(C[C@H](c2nc3ccc(F)cc3[nH]2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)25(20(26)27)18(11-13-5-8-15(28-4)9-6-13)19-23-16-10-7-14(22)12-17(16)24-19/h5-10,12,18H,11H2,1-4H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyAQSSRFKOWRBLKQ-GOSISDBHSA-N
XLogP4.77
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 121471468
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid
CID 121471348
(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethanamine
CID 121471175
(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074664
3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid
CID 18184920
1-(6-fluoro-1H-benzimidazol-2-yl)ethanol
CID 17010542
(1S,2S)-1,2-bis(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 6927588
2-[ethyl-[1-(6-fluoro-1H-benzimidazol-2-yl)propyl]amino]ethanol
CID 82336298
3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
CID 82336086
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471046
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid (CID 121470979) is tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid is COc1ccc(C[C@H](c2nc3ccc(F)cc3[nH]2)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid?
The InChIKey is AQSSRFKOWRBLKQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-21(2,3)25(20(26)27)18(11-13-5-8-15(28-4)9-6-13)19-23-16-10-7-14(22)12-17(16)24-19/h5-10,12,18H,11H2,1-4H3,(H,23,24)(H,26,27)/t18-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid?
tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid has a molecular weight of 385.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 121470979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).