[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C18H27BrN2O4 — CID 7833164

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H27BrN2O4/c1-11(2)8-20-16(24)21-14(22)9-25-15(23)17-4-12-3-13(5-17)7-18(19,6-12)10-17/h11-13H,3-10H2,1-2H3,(H2,20,21,22,24)/t12-,13+,17?,18?
InChIKeyPUPJNZJBSWFSMJ-NLKGSNSHSA-N
MW415.33 g/mol
LogP2.75
Rot. Bonds5

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7833164) has the molecular formula C18H27BrN2O4 and a molecular weight of 415.33 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7833164
Molecular FormulaC18H27BrN2O4
Molecular Weight415.33 g/mol
Exact Mass414.12
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H27BrN2O4/c1-11(2)8-20-16(24)21-14(22)9-25-15(23)17-4-12-3-13(5-17)7-18(19,6-12)10-17/h11-13H,3-10H2,1-2H3,(H2,20,21,22,24)/t12-,13+,17?,18?
InChIKeyPUPJNZJBSWFSMJ-NLKGSNSHSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519506
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7833164) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is CC(C)CNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is PUPJNZJBSWFSMJ-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H27BrN2O4/c1-11(2)8-20-16(24)21-14(22)9-25-15(23)17-4-12-3-13(5-17)7-18(19,6-12)10-17/h11-13H,3-10H2,1-2H3,(H2,20,21,22,24)/t12-,13+,17?,18?.
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7833164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).