[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C17H25ClN2O4 — CID 2406578

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H25ClN2O4/c1-10(2)19-15(23)20-13(21)8-24-14(22)16-4-11-3-12(5-16)7-17(18,6-11)9-16/h10-12H,3-9H2,1-2H3,(H2,19,20,21,23)/t11-,12+,16?,17?
InChIKeyXIVFNRSMSOWCTK-GKUGFIGPSA-N
MW356.85 g/mol
LogP2.34
Rot. Bonds4

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2406578) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2406578
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H25ClN2O4/c1-10(2)19-15(23)20-13(21)8-24-14(22)16-4-11-3-12(5-16)7-17(18,6-11)9-16/h10-12H,3-9H2,1-2H3,(H2,19,20,21,23)/t11-,12+,16?,17?
InChIKeyXIVFNRSMSOWCTK-GKUGFIGPSA-N
XLogP2.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.34
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-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8509142
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23310476
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2406578) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is XIVFNRSMSOWCTK-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-10(2)19-15(23)20-13(21)8-24-14(22)16-4-11-3-12(5-16)7-17(18,6-11)9-16/h10-12H,3-9H2,1-2H3,(H2,19,20,21,23)/t11-,12+,16?,17?.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2406578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).