[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C23H28BrNO3 — CID 124718817

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H28BrNO3/c24-23-11-15-8-16(12-23)10-22(9-15,14-23)21(27)28-13-20(26)25-19-7-3-5-17-4-1-2-6-18(17)19/h1-2,4,6,15-16,19H,3,5,7-14H2,(H,25,26)/t15-,16-,19+,22?,23?/m1/s1
InChIKeyDVLDUQMWGKYIHO-QGGDEUQGSA-N
MW446.39 g/mol
LogP4.46
Rot. Bonds4

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 124718817) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID124718817
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H28BrNO3/c24-23-11-15-8-16(12-23)10-22(9-15,14-23)21(27)28-13-20(26)25-19-7-3-5-17-4-1-2-6-18(17)19/h1-2,4,6,15-16,19H,3,5,7-14H2,(H,25,26)/t15-,16-,19+,22?,23?/m1/s1
InChIKeyDVLDUQMWGKYIHO-QGGDEUQGSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-1-carboxylate
CID 7514369
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
CID 8519116
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate
CID 23988314
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566891
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 124718817) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is DVLDUQMWGKYIHO-QGGDEUQGSA-N. The full InChI is InChI=1S/C23H28BrNO3/c24-23-11-15-8-16(12-23)10-22(9-15,14-23)21(27)28-13-20(26)25-19-7-3-5-17-4-1-2-6-18(17)19/h1-2,4,6,15-16,19H,3,5,7-14H2,(H,25,26)/t15-,16-,19+,22?,23?/m1/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 446.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 124718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).