[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C23H29FN2O4 — CID 8888609

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-14(21(28)30-13-20(27)25-12-15-2-4-19(24)5-3-15)26-22(29)23-9-16-6-17(10-23)8-18(7-16)11-23/h2-5,14,16-18H,6-13H2,1H3,(H,25,27)(H,26,29)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyUKKHROAKKIPZCO-YLUBKRJZSA-N
MW416.49 g/mol
LogP2.71
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888609) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888609
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-14(21(28)30-13-20(27)25-12-15-2-4-19(24)5-3-15)26-22(29)23-9-16-6-17(10-23)8-18(7-16)11-23/h2-5,14,16-18H,6-13H2,1H3,(H,25,27)(H,26,29)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyUKKHROAKKIPZCO-YLUBKRJZSA-N
XLogP2.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7866986
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888484
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888670
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888721
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888609) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is UKKHROAKKIPZCO-YLUBKRJZSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-14(21(28)30-13-20(27)25-12-15-2-4-19(24)5-3-15)26-22(29)23-9-16-6-17(10-23)8-18(7-16)11-23/h2-5,14,16-18H,6-13H2,1H3,(H,25,27)(H,26,29)/t14-,16?,17?,18?,23?/m0/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 416.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).