methyl 2-[(3S)-3-aminooxan-3-yl]propanoate

C9H17NO3 — CID 118341583

IUPACmethyl 2-[(3S)-3-aminooxan-3-yl]propanoate
SMILESCOC(=O)C(C)[C@@]1(N)CCCOC1
InChIInChI=1S/C9H17NO3/c1-7(8(11)12-2)9(10)4-3-5-13-6-9/h7H,3-6,10H2,1-2H3/t7?,9-/m1/s1
InChIKeyJSORQCALOHDEKB-NHSZFOGYSA-N
MW187.24 g/mol
LogP0.30
Rot. Bonds2

About methyl 2-[(3S)-3-aminooxan-3-yl]propanoate

methyl 2-[(3S)-3-aminooxan-3-yl]propanoate (PubChem CID 118341583) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-[(3S)-3-aminooxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-aminooxan-3-yl]propanoate
PubChem CID118341583
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-[(3S)-3-aminooxan-3-yl]propanoate
SMILESCOC(=O)C(C)[C@@]1(N)CCCOC1
InChIInChI=1S/C9H17NO3/c1-7(8(11)12-2)9(10)4-3-5-13-6-9/h7H,3-6,10H2,1-2H3/t7?,9-/m1/s1
InChIKeyJSORQCALOHDEKB-NHSZFOGYSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-aminooxan-3-yl]propanoate?
The IUPAC name of methyl 2-[(3S)-3-aminooxan-3-yl]propanoate (CID 118341583) is methyl 2-[(3S)-3-aminooxan-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(3S)-3-aminooxan-3-yl]propanoate?
The canonical SMILES for methyl 2-[(3S)-3-aminooxan-3-yl]propanoate is COC(=O)C(C)[C@@]1(N)CCCOC1.
What is the InChIKey of methyl 2-[(3S)-3-aminooxan-3-yl]propanoate?
The InChIKey is JSORQCALOHDEKB-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(8(11)12-2)9(10)4-3-5-13-6-9/h7H,3-6,10H2,1-2H3/t7?,9-/m1/s1.
What are the key properties of methyl 2-[(3S)-3-aminooxan-3-yl]propanoate?
methyl 2-[(3S)-3-aminooxan-3-yl]propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-aminooxan-3-yl]propanoate is sourced from PubChem (CID 118341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).