3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C15H18FNO4 — CID 156607681

IUPAC3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1cc(F)c(CN2CC3C(C2)C3C(=O)O)cc1OC
InChIInChI=1S/C15H18FNO4/c1-20-12-3-8(11(16)4-13(12)21-2)5-17-6-9-10(7-17)14(9)15(18)19/h3-4,9-10,14H,5-7H2,1-2H3,(H,18,19)
InChIKeyZRHRFAUVWYVDQQ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.61
Rot. Bonds5

About 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 156607681) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID156607681
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1cc(F)c(CN2CC3C(C2)C3C(=O)O)cc1OC
InChIInChI=1S/C15H18FNO4/c1-20-12-3-8(11(16)4-13(12)21-2)5-17-6-9-10(7-17)14(9)15(18)19/h3-4,9-10,14H,5-7H2,1-2H3,(H,18,19)
InChIKeyZRHRFAUVWYVDQQ-UHFFFAOYSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
CID 95561350
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine
CID 74237175
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
CID 131915575
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166267915
(2R,6S)-2-butyl-6-cyclopropyl-4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]morpholine
CID 155916221

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 156607681) is 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is COc1cc(F)c(CN2CC3C(C2)C3C(=O)O)cc1OC.
What is the InChIKey of 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ZRHRFAUVWYVDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-20-12-3-8(11(16)4-13(12)21-2)5-17-6-9-10(7-17)14(9)15(18)19/h3-4,9-10,14H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 156607681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).