[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate

C21H27NO3 — CID 7972027

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-18(6-4-13)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
InChIKeyLNOTWDPFNJTHBE-HILYYZTDSA-N
MW341.45 g/mol
LogP3.63
Rot. Bonds4

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate (PubChem CID 7972027) 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] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
PubChem CID7972027
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-18(6-4-13)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
InChIKeyLNOTWDPFNJTHBE-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

Analyze [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(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
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate
CID 155811967
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968492
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813523
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785177

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate (CID 7972027) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate?
The InChIKey is LNOTWDPFNJTHBE-HILYYZTDSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-5-18(6-4-13)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] 4-methylbenzoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-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] 4-methylbenzoate is sourced from PubChem (CID 7972027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).