[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate

C23H31NO4 — CID 8923092

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C23H31NO4/c1-14-4-5-20(6-15(14)2)27-13-21(25)28-16(3)22(26)24-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19H,7-13H2,1-3H3,(H,24,26)/t16-,17?,18?,19?,23?/m1/s1
InChIKeyFSFOOUUYZJNYTN-DNBYOKIBSA-N
MW385.50 g/mol
LogP3.70
Rot. Bonds6

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8923092) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID8923092
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C23H31NO4/c1-14-4-5-20(6-15(14)2)27-13-21(25)28-16(3)22(26)24-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19H,7-13H2,1-3H3,(H,24,26)/t16-,17?,18?,19?,23?/m1/s1
InChIKeyFSFOOUUYZJNYTN-DNBYOKIBSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate with MolForge

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Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 44637587
[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
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923017
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273672
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922985
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate (CID 8923092) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is FSFOOUUYZJNYTN-DNBYOKIBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-14-4-5-20(6-15(14)2)27-13-21(25)28-16(3)22(26)24-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19H,7-13H2,1-3H3,(H,24,26)/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 385.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8923092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).