[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C18H25F3N2O4 — CID 8888761

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H25F3N2O4/c1-10(15(25)27-8-14(24)22-9-18(19,20)21)23-16(26)17-5-11-2-12(6-17)4-13(3-11)7-17/h10-13H,2-9H2,1H3,(H,22,24)(H,23,26)/t10-,11?,12?,13?,17?/m0/s1
InChIKeyGTMMZSGEUYJXMB-DKHPWKACSA-N
MW390.40 g/mol
LogP1.93
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888761) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888761
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H25F3N2O4/c1-10(15(25)27-8-14(24)22-9-18(19,20)21)23-16(26)17-5-11-2-12(6-17)4-13(3-11)7-17/h10-13H,2-9H2,1H3,(H,22,24)(H,23,26)/t10-,11?,12?,13?,17?/m0/s1
InChIKeyGTMMZSGEUYJXMB-DKHPWKACSA-N
XLogP1.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(adamantane-1-carbonylamino)acetate
CID 4120007
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
(2-Oxo-2-piperidin-1-ylethyl) 2-(adamantane-1-carbonylamino)acetate
CID 3635511
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 5036659
Methyl 2-((3r,5r,7r)-adamantane-1-carboxamido)propanoate
CID 2999267
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3919970
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4553339
methyl ((3S,5S,7S)-adamantane-1-carbonyl)-L-alaninate
CID 7090697
methyl N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alaninate
CID 2936967
Methyl 2-[2-(adamantan-1-yl)acetamido]-3-methylbutanoate
CID 2941183
Methyl 3-methyl-2-[(3,5,8-trimethyladamantanyl)carbonylamino]butanoate
CID 4153095
Ethyl {[1-(adamantan-1-yl)ethyl]amino}oxoacetate
CID 60894484

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888761) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is GTMMZSGEUYJXMB-DKHPWKACSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-10(15(25)27-8-14(24)22-9-18(19,20)21)23-16(26)17-5-11-2-12(6-17)4-13(3-11)7-17/h10-13H,2-9H2,1H3,(H,22,24)(H,23,26)/t10-,11?,12?,13?,17?/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 390.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).