methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate

C15H21NO3 — CID 112581386

IUPACmethyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
SMILESCCC(C)Oc1cccc(N2CCC2C(=O)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-11(2)19-13-7-5-6-12(10-13)16-9-8-14(16)15(17)18-3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyKPOAJKVPVVYATG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds5

About methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate

methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate (PubChem CID 112581386) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
PubChem CID112581386
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
SMILESCCC(C)Oc1cccc(N2CCC2C(=O)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-11(2)19-13-7-5-6-12(10-13)16-9-8-14(16)15(17)18-3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyKPOAJKVPVVYATG-UHFFFAOYSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-butan-2-yloxyphenyl)-N,2-dimethylpiperidin-4-amine
CID 62327025
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
1-(3-butan-2-yloxyphenyl)-2-methylpiperazine
CID 64930917
1-(3-butan-2-yloxyphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 62329429
1-(3-butan-2-yloxyphenyl)-3-(methylamino)pyrrolidin-2-one
CID 62327203
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
1-(3-butan-2-yloxyphenyl)pyrrolidin-3-one
CID 62328767
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate (CID 112581386) is methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate is CCC(C)Oc1cccc(N2CCC2C(=O)OC)c1.
What is the InChIKey of methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate?
The InChIKey is KPOAJKVPVVYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-11(2)19-13-7-5-6-12(10-13)16-9-8-14(16)15(17)18-3/h5-7,10-11,14H,4,8-9H2,1-3H3.
What are the key properties of methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate?
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).