[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C23H28FNO3 — CID 7767174

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FNO3/c1-15(23-11-17-8-18(12-23)10-19(9-17)13-23)25-21(26)14-28-22(27)7-4-16-2-5-20(24)6-3-16/h2-7,15,17-19H,8-14H2,1H3,(H,25,26)/b7-4+/t15-,17?,18?,19?,23?/m0/s1
InChIKeySGBZTNDQINXFCW-LUOWFFBNSA-N
MW385.48 g/mol
LogP4.10
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767174) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7767174
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28FNO3/c1-15(23-11-17-8-18(12-23)10-19(9-17)13-23)25-21(26)14-28-22(27)7-4-16-2-5-20(24)6-3-16/h2-7,15,17-19H,8-14H2,1H3,(H,25,26)/b7-4+/t15-,17?,18?,19?,23?/m0/s1
InChIKeySGBZTNDQINXFCW-LUOWFFBNSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 6306555
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334139
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(Z)-(3-fluorophenyl)methylideneamino]oxyacetamide
CID 7704639
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(Z)-benzylideneamino]oxyacetamide
CID 7644075
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767174) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is C[C@H](NC(=O)COC(=O)/C=C/c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is SGBZTNDQINXFCW-LUOWFFBNSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-15(23-11-17-8-18(12-23)10-19(9-17)13-23)25-21(26)14-28-22(27)7-4-16-2-5-20(24)6-3-16/h2-7,15,17-19H,8-14H2,1H3,(H,25,26)/b7-4+/t15-,17?,18?,19?,23?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 385.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).