[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C24H31NO5 — CID 7445470

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO5/c26-22(25-24-11-16-8-17(12-24)10-18(9-16)13-24)15-30-23(27)19-3-5-20(6-4-19)29-14-21-2-1-7-28-21/h3-6,16-18,21H,1-2,7-15H2,(H,25,26)/t16?,17?,18?,21-,24?/m1/s1
InChIKeyIZISWECFGJNAOG-WWKNUYBVSA-N
MW413.51 g/mol
LogP3.49
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7445470) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7445470
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO5/c26-22(25-24-11-16-8-17(12-24)10-18(9-16)13-24)15-30-23(27)19-3-5-20(6-4-19)29-14-21-2-1-7-28-21/h3-6,16-18,21H,1-2,7-15H2,(H,25,26)/t16?,17?,18?,21-,24?/m1/s1
InChIKeyIZISWECFGJNAOG-WWKNUYBVSA-N
XLogP3.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2559601
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7939615

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7445470) is [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is IZISWECFGJNAOG-WWKNUYBVSA-N. The full InChI is InChI=1S/C24H31NO5/c26-22(25-24-11-16-8-17(12-24)10-18(9-16)13-24)15-30-23(27)19-3-5-20(6-4-19)29-14-21-2-1-7-28-21/h3-6,16-18,21H,1-2,7-15H2,(H,25,26)/t16?,17?,18?,21-,24?/m1/s1.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 413.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7445470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).