[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate

C22H29NO4 — CID 7833521

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO4/c1-15(27-19-5-3-2-4-6-19)21(25)26-13-20(24)23-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h2-6,15-18H,7-14H2,1H3,(H,23,24)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyYCWUKAKPSHHENM-NOCBQHASSA-N
MW371.48 g/mol
LogP3.33
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate

[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate (PubChem CID 7833521) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
PubChem CID7833521
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO4/c1-15(27-19-5-3-2-4-6-19)21(25)26-13-20(24)23-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h2-6,15-18H,7-14H2,1H3,(H,23,24)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyYCWUKAKPSHHENM-NOCBQHASSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
(2R)-N-(1-adamantylmethyl)-2-phenoxybutanamide
CID 8923558
(2R)-N'-[2-(1-adamantyl)acetyl]-2-phenoxypropanehydrazide
CID 7742298
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 8791431
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348412
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-2-phenoxypropanoate
CID 9348411
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 9348408
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 9348364
N-(1-adamantylmethyl)-3-phenoxypropanamide
CID 26202952
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
N-(1-adamantylmethyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8897653

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate (CID 7833521) is [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate is C[C@@H](Oc1ccccc1)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
The InChIKey is YCWUKAKPSHHENM-NOCBQHASSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15(27-19-5-3-2-4-6-19)21(25)26-13-20(24)23-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h2-6,15-18H,7-14H2,1H3,(H,23,24)/t15-,16?,17?,18?,22?/m1/s1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate has a molecular weight of 371.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 7833521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).