methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

C21H29NO3 — CID 139435681

IUPACmethyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)OC)C1)=C2
InChIInChI=1S/C21H29NO3/c1-4-5-8-25-20-7-6-16-10-18(15(2)9-17(16)11-20)12-22-13-19(14-22)21(23)24-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeyBRXGOIACSQRJIG-OAHLLOKOSA-N
MW343.47 g/mol
LogP3.55
Rot. Bonds7

About methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 139435681) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
PubChem CID139435681
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)OC)C1)=C2
InChIInChI=1S/C21H29NO3/c1-4-5-8-25-20-7-6-16-10-18(15(2)9-17(16)11-20)12-22-13-19(14-22)21(23)24-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeyBRXGOIACSQRJIG-OAHLLOKOSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 175532145
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137
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-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155440893
N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710329
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434319
3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155433219
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450
(2S)-2-methyl-7-pentoxy-1,2-dihydronaphthalene
CID 175701230

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (CID 139435681) is methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is CCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)OC)C1)=C2.
What is the InChIKey of methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is BRXGOIACSQRJIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-5-8-25-20-7-6-16-10-18(15(2)9-17(16)11-20)12-22-13-19(14-22)21(23)24-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 139435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).