[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C22H27FN2O4 — CID 7190763

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-13(20(27)25-18-4-2-17(23)3-5-18)29-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyLVWDYIZACONJQK-ZHHULCEESA-N
MW402.47 g/mol
LogP3.03
Rot. Bonds6

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190763) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190763
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-13(20(27)25-18-4-2-17(23)3-5-18)29-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyLVWDYIZACONJQK-ZHHULCEESA-N
XLogP3.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 25340145
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190702
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190700
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877432
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881443

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 7190763) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is LVWDYIZACONJQK-ZHHULCEESA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13(20(27)25-18-4-2-17(23)3-5-18)29-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 402.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).