ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate

C13H18N2O3 — CID 155449703

IUPACethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CO[C@@H](CN)C2)c1
InChIInChI=1S/C13H18N2O3/c1-2-17-13(16)10-4-3-5-11(6-10)15-8-12(7-14)18-9-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1
InChIKeyXNULDOXIRARBRE-LBPRGKRZSA-N
MW250.30 g/mol
LogP0.98
Rot. Bonds4

About ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate

ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate (PubChem CID 155449703) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate
PubChem CID155449703
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CO[C@@H](CN)C2)c1
InChIInChI=1S/C13H18N2O3/c1-2-17-13(16)10-4-3-5-11(6-10)15-8-12(7-14)18-9-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1
InChIKeyXNULDOXIRARBRE-LBPRGKRZSA-N
XLogP0.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate?
The IUPAC name of ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate (CID 155449703) is ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate is CCOC(=O)c1cccc(N2CO[C@@H](CN)C2)c1.
What is the InChIKey of ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate?
The InChIKey is XNULDOXIRARBRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-13(16)10-4-3-5-11(6-10)15-8-12(7-14)18-9-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate?
ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate has a molecular weight of 250.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate is sourced from PubChem (CID 155449703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).