3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C21H28FNO3 — CID 155433219

IUPAC3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCC(C)Oc1ccc2c(c1)C[C@H](C)C(CN1CC(F)(C(=O)O)C1)=C2
InChIInChI=1S/C21H28FNO3/c1-4-5-15(3)26-19-7-6-16-9-18(14(2)8-17(16)10-19)11-23-12-21(22,13-23)20(24)25/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,25)/t14-,15?/m0/s1
InChIKeyCITYVKZWEVOJRB-MLCCFXAWSA-N
MW361.46 g/mol
LogP3.94
Rot. Bonds7

About 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 155433219) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID155433219
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCC(C)Oc1ccc2c(c1)C[C@H](C)C(CN1CC(F)(C(=O)O)C1)=C2
InChIInChI=1S/C21H28FNO3/c1-4-5-15(3)26-19-7-6-16-9-18(14(2)8-17(16)10-19)11-23-12-21(22,13-23)20(24)25/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,25)/t14-,15?/m0/s1
InChIKeyCITYVKZWEVOJRB-MLCCFXAWSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
4-pentan-2-yloxybenzohydrazide
CID 57267352
4-pentan-2-yloxythiophene-2-carboxylic acid
CID 107890074
N-methyl-6-pentan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114013297
(1S)-1-(2-fluoro-4-pentan-2-yloxyphenyl)ethanamine
CID 107891175
2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
CID 107896223

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 155433219) is 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCCC(C)Oc1ccc2c(c1)C[C@H](C)C(CN1CC(F)(C(=O)O)C1)=C2.
What is the InChIKey of 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CITYVKZWEVOJRB-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-4-5-15(3)26-19-7-6-16-9-18(14(2)8-17(16)10-19)11-23-12-21(22,13-23)20(24)25/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,25)/t14-,15?/m0/s1.
What are the key properties of 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155433219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).