[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C24H30BrNO5S — CID 129420593

IUPAC[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H30BrNO5S/c25-24-11-18-8-19(12-24)10-23(9-18,16-24)22(28)31-14-21(27)26(13-17-4-2-1-3-5-17)20-6-7-32(29,30)15-20/h1-5,18-20H,6-16H2/t18-,19-,20+,23?,24?/m1/s1
InChIKeyDLLWHYPYPMNOST-GBIVKLQZSA-N
MW524.48 g/mol
LogP3.48
Rot. Bonds6

About [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 129420593) has the molecular formula C24H30BrNO5S and a molecular weight of 524.48 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID129420593
Molecular FormulaC24H30BrNO5S
Molecular Weight524.48 g/mol
Exact Mass523.10
IUPAC Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H30BrNO5S/c25-24-11-18-8-19(12-24)10-23(9-18,16-24)22(28)31-14-21(27)26(13-17-4-2-1-3-5-17)20-6-7-32(29,30)15-20/h1-5,18-20H,6-16H2/t18-,19-,20+,23?,24?/m1/s1
InChIKeyDLLWHYPYPMNOST-GBIVKLQZSA-N
XLogP3.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7117343
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 23304190
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470444
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 129420593) is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is DLLWHYPYPMNOST-GBIVKLQZSA-N. The full InChI is InChI=1S/C24H30BrNO5S/c25-24-11-18-8-19(12-24)10-23(9-18,16-24)22(28)31-14-21(27)26(13-17-4-2-1-3-5-17)20-6-7-32(29,30)15-20/h1-5,18-20H,6-16H2/t18-,19-,20+,23?,24?/m1/s1.
What are the key properties of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 524.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 129420593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).