[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate

C21H27NO3 — CID 8708674

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27NO3/c1-13-4-3-5-18(6-13)20(24)25-14(2)19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,23)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyRAFMKMDIMHINPV-HILYYZTDSA-N
MW341.45 g/mol
LogP3.63
Rot. Bonds4

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate (PubChem CID 8708674) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
PubChem CID8708674
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27NO3/c1-13-4-3-5-18(6-13)20(24)25-14(2)19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,23)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyRAFMKMDIMHINPV-HILYYZTDSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968492
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662682
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate (CID 8708674) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The InChIKey is RAFMKMDIMHINPV-HILYYZTDSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-4-3-5-18(6-13)20(24)25-14(2)19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,23)/t14-,15?,16?,17?,21?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate has a molecular weight of 341.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 8708674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).