methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate

C12H14ClNO3 — CID 112581249

IUPACmethyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(OC)ccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-16-8-3-4-9(13)11(7-8)14-6-5-10(14)12(15)17-2/h3-4,7,10H,5-6H2,1-2H3
InChIKeyCDBABZSJOLTCDW-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.10
Rot. Bonds3

About methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate

methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate (PubChem CID 112581249) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
PubChem CID112581249
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1cc(OC)ccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-16-8-3-4-9(13)11(7-8)14-6-5-10(14)12(15)17-2/h3-4,7,10H,5-6H2,1-2H3
InChIKeyCDBABZSJOLTCDW-UHFFFAOYSA-N
XLogP2.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
CID 112581498
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738406
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate (CID 112581249) is methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1cc(OC)ccc1Cl.
What is the InChIKey of methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate?
The InChIKey is CDBABZSJOLTCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-8-3-4-9(13)11(7-8)14-6-5-10(14)12(15)17-2/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate?
methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).