[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate

C16H21NO4 — CID 2607157

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H21NO4/c1-2-12-5-7-13(8-6-12)16(19)21-11-15(18)17-10-14-4-3-9-20-14/h5-8,14H,2-4,9-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyLJAVUAPZUHVDPF-AWEZNQCLSA-N
MW291.35 g/mol
LogP1.70
Rot. Bonds6

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate (PubChem CID 2607157) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
PubChem CID2607157
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H21NO4/c1-2-12-5-7-13(8-6-12)16(19)21-11-15(18)17-10-14-4-3-9-20-14/h5-8,14H,2-4,9-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyLJAVUAPZUHVDPF-AWEZNQCLSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507910
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806153
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate (CID 2607157) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate?
The InChIKey is LJAVUAPZUHVDPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12-5-7-13(8-6-12)16(19)21-11-15(18)17-10-14-4-3-9-20-14/h5-8,14H,2-4,9-11H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate is sourced from PubChem (CID 2607157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).