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

C21H29NO2 — CID 139434319

IUPAC1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCCCc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-16-7-8-17-11-19(15(2)9-18(17)10-16)12-22-13-20(14-22)21(23)24/h7-8,10-11,15,20H,3-6,9,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyKXEVLMXUALYFEP-HNNXBMFYSA-N
MW327.47 g/mol
LogP4.01
Rot. Bonds7

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

1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 139434319) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID139434319
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCCCc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-16-7-8-17-11-19(15(2)9-18(17)10-16)12-22-13-20(14-22)21(23)24/h7-8,10-11,15,20H,3-6,9,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyKXEVLMXUALYFEP-HNNXBMFYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434317
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155440893
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137
3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155433219
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
2-bromo-4-pentylbenzoic acid
CID 15327817
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
CID 82260403

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 139434319) is 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCCCCc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2.
What is the InChIKey of 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KXEVLMXUALYFEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-4-5-6-16-7-8-17-11-19(15(2)9-18(17)10-16)12-22-13-20(14-22)21(23)24/h7-8,10-11,15,20H,3-6,9,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139434319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).