[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate

C22H25NO6 — CID 8921899

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H25NO6/c24-21(23-15-18-9-6-12-26-18)16-29-22(25)19-10-4-5-11-20(19)28-14-13-27-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,24)/t18-/m0/s1
InChIKeyAIOPACIWQNPIJN-SFHVURJKSA-N
MW399.44 g/mol
LogP2.60
Rot. Bonds10

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate (PubChem CID 8921899) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
PubChem CID8921899
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H25NO6/c24-21(23-15-18-9-6-12-26-18)16-29-22(25)19-10-4-5-11-20(19)28-14-13-27-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,24)/t18-/m0/s1
InChIKeyAIOPACIWQNPIJN-SFHVURJKSA-N
XLogP2.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7440355
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 42979661
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-ethoxynaphthalene-2-carboxylate
CID 42920972
N-(oxolan-2-ylmethyl)-2-(2-phenylphenoxy)acetamide
CID 18168438
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595744
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553374

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate (CID 8921899) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate is O=C(COC(=O)c1ccccc1OCCOc1ccccc1)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate?
The InChIKey is AIOPACIWQNPIJN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO6/c24-21(23-15-18-9-6-12-26-18)16-29-22(25)19-10-4-5-11-20(19)28-14-13-27-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,24)/t18-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate has a molecular weight of 399.44 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 8921899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).