ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate

C15H21NO4 — CID 69454696

IUPACethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate
SMILESCCCOC(=O)[C@H](C)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-4-10-20-14(17)11(3)16-13-9-7-6-8-12(13)15(18)19-5-2/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyMVXOUDZSWHPVRQ-NSHDSACASA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds7

About ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate

ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate (PubChem CID 69454696) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate
PubChem CID69454696
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate
SMILESCCCOC(=O)[C@H](C)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-4-10-20-14(17)11(3)16-13-9-7-6-8-12(13)15(18)19-5-2/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyMVXOUDZSWHPVRQ-NSHDSACASA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate (CID 69454696) is ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate is CCCOC(=O)[C@H](C)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate?
The InChIKey is MVXOUDZSWHPVRQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-10-20-14(17)11(3)16-13-9-7-6-8-12(13)15(18)19-5-2/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate?
ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]benzoate is sourced from PubChem (CID 69454696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).