azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride

C24H31ClN2O7 — CID 157346627

IUPACazetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CN2CC(O)C2)cc1.Cl.OC1CNC1
InChIInChI=1S/C12H15NO3.C9H8O3.C3H7NO.ClH/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-3-1-4-2-3;/h2-5,11,14H,6-8H2,1H3;2-6H,1H3;3-5H,1-2H2;1H
InChIKeyQWNCXPGTBDEOIC-UHFFFAOYSA-N
MW494.97 g/mol
LogP1.31
Rot. Bonds5

About azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride

azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride (PubChem CID 157346627) has the molecular formula C24H31ClN2O7 and a molecular weight of 494.97 g/mol. Its IUPAC name is azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride
PubChem CID157346627
Molecular FormulaC24H31ClN2O7
Molecular Weight494.97 g/mol
Exact Mass494.18
IUPAC Nameazetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CN2CC(O)C2)cc1.Cl.OC1CNC1
InChIInChI=1S/C12H15NO3.C9H8O3.C3H7NO.ClH/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-3-1-4-2-3;/h2-5,11,14H,6-8H2,1H3;2-6H,1H3;3-5H,1-2H2;1H
InChIKeyQWNCXPGTBDEOIC-UHFFFAOYSA-N
XLogP1.31
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
ethane;methyl 4-formylbenzoate
CID 91069506
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
CID 66209361
methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
CID 24783887
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride?
The IUPAC name of azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride (CID 157346627) is azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride.
What is the SMILES notation for azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride?
The canonical SMILES for azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride is COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CN2CC(O)C2)cc1.Cl.OC1CNC1.
What is the InChIKey of azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride?
The InChIKey is QWNCXPGTBDEOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C9H8O3.C3H7NO.ClH/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-3-1-4-2-3;/h2-5,11,14H,6-8H2,1H3;2-6H,1H3;3-5H,1-2H2;1H.
What are the key properties of azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride?
azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride has a molecular weight of 494.97 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride is sourced from PubChem (CID 157346627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).