(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C15H16FNO5 — CID 135090423

IUPAC(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1c(F)cccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H16FNO5/c1-22-11-9(3-2-4-10(11)16)5-17-7-14(12(18)19)6-15(14,8-17)13(20)21/h2-4H,5-8H2,1H3,(H,18,19)(H,20,21)/t14-,15+
InChIKeyNKRYAPKUGCSSNQ-GASCZTMLSA-N
MW309.29 g/mol
LogP1.20
Rot. Bonds5

About (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135090423) has the molecular formula C15H16FNO5 and a molecular weight of 309.29 g/mol. Its IUPAC name is (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135090423
Molecular FormulaC15H16FNO5
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1c(F)cccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H16FNO5/c1-22-11-9(3-2-4-10(11)16)5-17-7-14(12(18)19)6-15(14,8-17)13(20)21/h2-4H,5-8H2,1H3,(H,18,19)(H,20,21)/t14-,15+
InChIKeyNKRYAPKUGCSSNQ-GASCZTMLSA-N
XLogP1.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid with MolForge

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Related Compounds

1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
(1R,5S)-3-[2-(2,3-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135106191
1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 167713391
(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916228
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918422
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
(1R,5S)-3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135088869
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[(2,3-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124386
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135090423) is (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is COc1c(F)cccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is NKRYAPKUGCSSNQ-GASCZTMLSA-N. The full InChI is InChI=1S/C15H16FNO5/c1-22-11-9(3-2-4-10(11)16)5-17-7-14(12(18)19)6-15(14,8-17)13(20)21/h2-4H,5-8H2,1H3,(H,18,19)(H,20,21)/t14-,15+.
What are the key properties of (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135090423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).