methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate

C13H16ClNO3 — CID 67335502

IUPACmethyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-17-13(16)10-2-3-11(12(14)8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyPTMPFVXKHJEKFS-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.96
Rot. Bonds3

About methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate

methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate (PubChem CID 67335502) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
PubChem CID67335502
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-17-13(16)10-2-3-11(12(14)8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyPTMPFVXKHJEKFS-UHFFFAOYSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 21182738
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
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methyl 4-(morpholin-4-ylmethyl)benzoate
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2-amino-1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]ethanone
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methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
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methyl 4-chloro-3-morpholin-4-ylbenzoate
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methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
dimethyl 5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 9045335
N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-2-ethoxyacetamide
CID 84600438
4-[(2-chloro-4-propan-2-ylphenyl)methyl]morpholine;ethane
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methyl 3-chloro-4-(morpholin-4-ylmethyl)thiophene-2-carboxylate
CID 18376662

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate (CID 67335502) is methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCOCC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is PTMPFVXKHJEKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-13(16)10-2-3-11(12(14)8-10)9-15-4-6-18-7-5-15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate?
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 269.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 67335502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).