2-methylpentyl 2-(azetidin-3-yl)propanoate

C12H23NO2 — CID 103284304

IUPAC2-methylpentyl 2-(azetidin-3-yl)propanoate
SMILESCCCC(C)COC(=O)C(C)C1CNC1
InChIInChI=1S/C12H23NO2/c1-4-5-9(2)8-15-12(14)10(3)11-6-13-7-11/h9-11,13H,4-8H2,1-3H3
InChIKeyXJRHSGRLRLRHSL-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.82
Rot. Bonds6

About 2-methylpentyl 2-(azetidin-3-yl)propanoate

2-methylpentyl 2-(azetidin-3-yl)propanoate (PubChem CID 103284304) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methylpentyl 2-(azetidin-3-yl)propanoate.

Molecular Properties

Compound Name2-methylpentyl 2-(azetidin-3-yl)propanoate
PubChem CID103284304
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methylpentyl 2-(azetidin-3-yl)propanoate
SMILESCCCC(C)COC(=O)C(C)C1CNC1
InChIInChI=1S/C12H23NO2/c1-4-5-9(2)8-15-12(14)10(3)11-6-13-7-11/h9-11,13H,4-8H2,1-3H3
InChIKeyXJRHSGRLRLRHSL-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(azetidin-3-yl)-2-fluoroacetate
CID 119032072
ethyl (2S)-2-(azetidin-3-yl)-2-fluoroacetate
CID 124710137
ethyl (2R)-2-(azetidin-3-yl)-2-fluoroacetate
CID 124710138
Ethyl 2-(azetidin-3-yl)acetate
CID 54328202
Tert-butyl 2-(azetidin-3-yl)acetate
CID 58254776
Azetidin-3-ylmethyl 3-methylbutanoate
CID 68047864
3-Azetidineacetic acid ethyl ester hydrochloride
CID 68918907
Ethyl 2-(3-azetidinyl)acetate Hydrochloride
CID 69072402
Methyl 2-(azetidin-3-yl)-2-methylpropanoate
CID 84080432
Propyl 2-methyl-4-(methylamino)butanoate
CID 89046972
Methyl 2-(azetidin-3-yl)-2-methylpropanoate hydrochloride
CID 117771196
2-Methylpropyl 1-(azetidin-3-yl)cyclopropane-1-carboxylate
CID 123771091

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2-(azetidin-3-yl)propanoate?
The IUPAC name of 2-methylpentyl 2-(azetidin-3-yl)propanoate (CID 103284304) is 2-methylpentyl 2-(azetidin-3-yl)propanoate.
What is the SMILES notation for 2-methylpentyl 2-(azetidin-3-yl)propanoate?
The canonical SMILES for 2-methylpentyl 2-(azetidin-3-yl)propanoate is CCCC(C)COC(=O)C(C)C1CNC1.
What is the InChIKey of 2-methylpentyl 2-(azetidin-3-yl)propanoate?
The InChIKey is XJRHSGRLRLRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-9(2)8-15-12(14)10(3)11-6-13-7-11/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 2-methylpentyl 2-(azetidin-3-yl)propanoate?
2-methylpentyl 2-(azetidin-3-yl)propanoate has a molecular weight of 213.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2-(azetidin-3-yl)propanoate is sourced from PubChem (CID 103284304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).