[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate

C27H31NO3 — CID 7229133

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO3/c1-18(27-14-19-11-20(15-27)13-21(12-19)16-27)28-25(29)17-31-26(30)24-10-6-5-9-23(24)22-7-3-2-4-8-22/h2-10,18-21H,11-17H2,1H3,(H,28,29)/t18-,19?,20?,21?,27?/m0/s1
InChIKeyVAVDXRWZICJXNA-MBBDBFLNSA-N
MW417.55 g/mol
LogP5.23
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate (PubChem CID 7229133) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
PubChem CID7229133
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO3/c1-18(27-14-19-11-20(15-27)13-21(12-19)16-27)28-25(29)17-31-26(30)24-10-6-5-9-23(24)22-7-3-2-4-8-22/h2-10,18-21H,11-17H2,1H3,(H,28,29)/t18-,19?,20?,21?,27?/m0/s1
InChIKeyVAVDXRWZICJXNA-MBBDBFLNSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916300
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 3662555
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate (CID 7229133) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate is C[C@H](NC(=O)COC(=O)c1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate?
The InChIKey is VAVDXRWZICJXNA-MBBDBFLNSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18(27-14-19-11-20(15-27)13-21(12-19)16-27)28-25(29)17-31-26(30)24-10-6-5-9-23(24)22-7-3-2-4-8-22/h2-10,18-21H,11-17H2,1H3,(H,28,29)/t18-,19?,20?,21?,27?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate has a molecular weight of 417.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate is sourced from PubChem (CID 7229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).