methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate

C7H13NO3 — CID 66813606

IUPACmethyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@@H](O)CN1CCC1
InChIInChI=1S/C7H13NO3/c1-11-7(10)6(9)5-8-3-2-4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyLKBXWMCNTWMQHN-LURJTMIESA-N
MW159.19 g/mol
LogP-0.77
Rot. Bonds3

About methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate

methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate (PubChem CID 66813606) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate
PubChem CID66813606
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namemethyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@@H](O)CN1CCC1
InChIInChI=1S/C7H13NO3/c1-11-7(10)6(9)5-8-3-2-4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyLKBXWMCNTWMQHN-LURJTMIESA-N
XLogP-0.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate (CID 66813606) is methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate is COC(=O)[C@@H](O)CN1CCC1.
What is the InChIKey of methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate?
The InChIKey is LKBXWMCNTWMQHN-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-11-7(10)6(9)5-8-3-2-4-8/h6,9H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate?
methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate has a molecular weight of 159.19 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(azetidin-1-yl)-2-hydroxypropanoate is sourced from PubChem (CID 66813606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).