[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate

C23H27FN2O3 — CID 8642678

IUPAC[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27FN2O3/c24-20-4-1-3-16(10-20)11-22(28)29-15-21(27)26(6-2-5-25)23-12-17-7-18(13-23)9-19(8-17)14-23/h1,3-4,10,17-19H,2,6-9,11-15H2
InChIKeyYJKCIMWSGBZAJI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.62
Rot. Bonds7

About [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate (PubChem CID 8642678) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
PubChem CID8642678
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27FN2O3/c24-20-4-1-3-16(10-20)11-22(28)29-15-21(27)26(6-2-5-25)23-12-17-7-18(13-23)9-19(8-17)14-23/h1,3-4,10,17-19H,2,6-9,11-15H2
InChIKeyYJKCIMWSGBZAJI-UHFFFAOYSA-N
XLogP3.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885416
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86911190
N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 8598614
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695284
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770729
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013755

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate (CID 8642678) is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate is N#CCCN(C(=O)COC(=O)Cc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate?
The InChIKey is YJKCIMWSGBZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-20-4-1-3-16(10-20)11-22(28)29-15-21(27)26(6-2-5-25)23-12-17-7-18(13-23)9-19(8-17)14-23/h1,3-4,10,17-19H,2,6-9,11-15H2.
What are the key properties of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate?
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate has a molecular weight of 398.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8642678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).