methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate

C19H27NO3 — CID 123456154

IUPACmethyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1cccc(OC(C)C2CNC2)c1)C1CC1
InChIInChI=1S/C19H27NO3/c1-12(19(21)22-3)18(14-7-8-14)15-5-4-6-17(9-15)23-13(2)16-10-20-11-16/h4-6,9,12-14,16,18,20H,7-8,10-11H2,1-3H3
InChIKeyXEAAJKQJCIEMGH-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.98
Rot. Bonds7

About methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate

methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 123456154) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
PubChem CID123456154
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1cccc(OC(C)C2CNC2)c1)C1CC1
InChIInChI=1S/C19H27NO3/c1-12(19(21)22-3)18(14-7-8-14)15-5-4-6-17(9-15)23-13(2)16-10-20-11-16/h4-6,9,12-14,16,18,20H,7-8,10-11H2,1-3H3
InChIKeyXEAAJKQJCIEMGH-UHFFFAOYSA-N
XLogP2.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
cyclopropane;methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-2-methylpropanoate
CID 144899407
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
3-[1-(azetidin-3-yl)ethoxy]phenol
CID 105447139
3-(1-phenoxyethyl)azetidine
CID 105437140
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537
methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 118301846
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
CID 122694540
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
3-[1-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 105477836
methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 130294321

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate (CID 123456154) is methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate is COC(=O)C(C)C(c1cccc(OC(C)C2CNC2)c1)C1CC1.
What is the InChIKey of methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is XEAAJKQJCIEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(19(21)22-3)18(14-7-8-14)15-5-4-6-17(9-15)23-13(2)16-10-20-11-16/h4-6,9,12-14,16,18,20H,7-8,10-11H2,1-3H3.
What are the key properties of methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate?
methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 123456154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).