methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride

C12H14ClNO3 — CID 86263323

IUPACmethyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)C2CNC2)cc1.Cl
InChIInChI=1S/C12H13NO3.ClH/c1-16-12(15)9-4-2-8(3-5-9)11(14)10-6-13-7-10;/h2-5,10,13H,6-7H2,1H3;1H
InChIKeyRFCHSRJMAZZUTD-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.30
Rot. Bonds3

About methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride

methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride (PubChem CID 86263323) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
PubChem CID86263323
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)C2CNC2)cc1.Cl
InChIInChI=1S/C12H13NO3.ClH/c1-16-12(15)9-4-2-8(3-5-9)11(14)10-6-13-7-10;/h2-5,10,13H,6-7H2,1H3;1H
InChIKeyRFCHSRJMAZZUTD-UHFFFAOYSA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
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dimethyl benzene-1,4-dicarboxylate;urea
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methyl 6-(azetidin-3-yloxy)pyridine-3-carboxylate;dihydrochloride
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azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate
CID 162194799
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
CID 170307924
CID 170307924
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride (CID 86263323) is methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride is COC(=O)c1ccc(C(=O)C2CNC2)cc1.Cl.
What is the InChIKey of methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride?
The InChIKey is RFCHSRJMAZZUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.ClH/c1-16-12(15)9-4-2-8(3-5-9)11(14)10-6-13-7-10;/h2-5,10,13H,6-7H2,1H3;1H.
What are the key properties of methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride?
methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride has a molecular weight of 255.70 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride is sourced from PubChem (CID 86263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).