[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate

C15H22BrNO3 — CID 21014102

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(N)=O
InChIInChI=1S/C15H22BrNO3/c1-9(13(17)19)20-12(18)7-14-3-10-2-11(4-14)6-15(16,5-10)8-14/h9-11H,2-8H2,1H3,(H2,17,19)/t9-,10-,11-,14?,15?/m0/s1
InChIKeyCIGDQQYRNJIWNS-AIEHMPGQSA-N
MW344.25 g/mol
LogP2.53
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate (PubChem CID 21014102) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
PubChem CID21014102
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(N)=O
InChIInChI=1S/C15H22BrNO3/c1-9(13(17)19)20-12(18)7-14-3-10-2-11(4-14)6-15(16,5-10)8-14/h9-11H,2-8H2,1H3,(H2,17,19)/t9-,10-,11-,14?,15?/m0/s1
InChIKeyCIGDQQYRNJIWNS-AIEHMPGQSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 46618366
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate
CID 98640335
(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127746
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate (CID 21014102) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate is C[C@H](OC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The InChIKey is CIGDQQYRNJIWNS-AIEHMPGQSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-9(13(17)19)20-12(18)7-14-3-10-2-11(4-14)6-15(16,5-10)8-14/h9-11H,2-8H2,1H3,(H2,17,19)/t9-,10-,11-,14?,15?/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate has a molecular weight of 344.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 21014102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).