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

C16H23BrN2O4 — CID 23350592

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESCCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H23BrN2O4/c1-2-18-14(22)19-12(20)8-23-13(21)15-4-10-3-11(5-15)7-16(17,6-10)9-15/h10-11H,2-9H2,1H3,(H2,18,19,20,22)/t10-,11-,15?,16?/m0/s1
InChIKeyNGYKBCYQIQTFCQ-YXEONTRPSA-N
MW387.27 g/mol
LogP2.11
Rot. Bonds4

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

[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate (PubChem CID 23350592) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
PubChem CID23350592
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESCCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H23BrN2O4/c1-2-18-14(22)19-12(20)8-23-13(21)15-4-10-3-11(5-15)7-16(17,6-10)9-15/h10-11H,2-9H2,1H3,(H2,18,19,20,22)/t10-,11-,15?,16?/m0/s1
InChIKeyNGYKBCYQIQTFCQ-YXEONTRPSA-N
XLogP2.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.11
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-bromoadamantane-1-carboxylate
CID 7833164
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate (CID 23350592) is [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate is CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The InChIKey is NGYKBCYQIQTFCQ-YXEONTRPSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-2-18-14(22)19-12(20)8-23-13(21)15-4-10-3-11(5-15)7-16(17,6-10)9-15/h10-11H,2-9H2,1H3,(H2,18,19,20,22)/t10-,11-,15?,16?/m0/s1.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 23350592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).