[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

C23H29FN2O4 — CID 42900435

IUPAC[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-14(21(28)18-2-4-19(24)5-3-18)30-20(27)6-7-25-22(29)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-5,14-17H,6-13H2,1H3,(H2,25,26,29)
InChIKeyVHCRVZWTHRCXNX-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.60
Rot. Bonds7

About [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (PubChem CID 42900435) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
PubChem CID42900435
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O4/c1-14(21(28)18-2-4-19(24)5-3-18)30-20(27)6-7-25-22(29)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-5,14-17H,6-13H2,1H3,(H2,25,26,29)
InChIKeyVHCRVZWTHRCXNX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 55524799
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 55422522
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate
CID 4781462
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662682
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695507
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827959

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (CID 42900435) is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is CC(OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The InChIKey is VHCRVZWTHRCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-14(21(28)18-2-4-19(24)5-3-18)30-20(27)6-7-25-22(29)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-5,14-17H,6-13H2,1H3,(H2,25,26,29).
What are the key properties of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate has a molecular weight of 416.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is sourced from PubChem (CID 42900435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).