methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate

C18H25NO3 — CID 118301957

IUPACmethyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](c1cccc(OCCC2CNC2)c1)C1CC1
InChIInChI=1S/C18H25NO3/c1-21-18(20)10-17(14-5-6-14)15-3-2-4-16(9-15)22-8-7-13-11-19-12-13/h2-4,9,13-14,17,19H,5-8,10-12H2,1H3/t17-/m0/s1
InChIKeyOZTFPHKYFQYIDB-KRWDZBQOSA-N
MW303.40 g/mol
LogP2.73
Rot. Bonds8

About methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate

methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate (PubChem CID 118301957) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
PubChem CID118301957
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](c1cccc(OCCC2CNC2)c1)C1CC1
InChIInChI=1S/C18H25NO3/c1-21-18(20)10-17(14-5-6-14)15-3-2-4-16(9-15)22-8-7-13-11-19-12-13/h2-4,9,13-14,17,19H,5-8,10-12H2,1H3/t17-/m0/s1
InChIKeyOZTFPHKYFQYIDB-KRWDZBQOSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
CID 123379917
3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113
methyl (3S)-3-cyclopropyl-3-[3-(piperidin-3-ylmethoxy)phenyl]propanoate
CID 118301888
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
(3R)-3-[2-(3-propan-2-ylphenoxy)ethyl]piperidine
CID 86321208
3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
CID 122684904
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
methyl 3-(methylamino)-3-(3-propoxyphenyl)propanoate
CID 65235295
(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
CID 147124935
tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
CID 122694530
(3S)-3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 93080822

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate?
The IUPAC name of methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate (CID 118301957) is methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate is COC(=O)C[C@H](c1cccc(OCCC2CNC2)c1)C1CC1.
What is the InChIKey of methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate?
The InChIKey is OZTFPHKYFQYIDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-21-18(20)10-17(14-5-6-14)15-3-2-4-16(9-15)22-8-7-13-11-19-12-13/h2-4,9,13-14,17,19H,5-8,10-12H2,1H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate?
methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate has a molecular weight of 303.40 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 118301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).