methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate

C12H23NO3 — CID 79414347

IUPACmethyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC(O)(C(C)C)C1
InChIInChI=1S/C12H23NO3/c1-8(2)12(15)6-13(7-12)10(4)9(3)11(14)16-5/h8-10,15H,6-7H2,1-5H3
InChIKeyMZNBFOCWSPNIQX-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate

methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate (PubChem CID 79414347) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate
PubChem CID79414347
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC(O)(C(C)C)C1
InChIInChI=1S/C12H23NO3/c1-8(2)12(15)6-13(7-12)10(4)9(3)11(14)16-5/h8-10,15H,6-7H2,1-5H3
InChIKeyMZNBFOCWSPNIQX-UHFFFAOYSA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate (CID 79414347) is methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CC(O)(C(C)C)C1.
What is the InChIKey of methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate?
The InChIKey is MZNBFOCWSPNIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)12(15)6-13(7-12)10(4)9(3)11(14)16-5/h8-10,15H,6-7H2,1-5H3.
What are the key properties of methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate?
methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-methylbutanoate is sourced from PubChem (CID 79414347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).