[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C18H25BrN2O4 — CID 9319608

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC(=O)NC1CC1
InChIInChI=1S/C18H25BrN2O4/c19-18-6-11-3-12(7-18)5-17(4-11,10-18)8-15(23)25-9-14(22)21-16(24)20-13-1-2-13/h11-13H,1-10H2,(H2,20,21,22,24)/t11-,12+,17?,18?
InChIKeyHJCVWQPGIZXTEW-CCHVVGMOSA-N
MW413.31 g/mol
LogP2.64
Rot. Bonds5

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 9319608) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID9319608
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC(=O)NC1CC1
InChIInChI=1S/C18H25BrN2O4/c19-18-6-11-3-12(7-18)5-17(4-11,10-18)8-15(23)25-9-14(22)21-16(24)20-13-1-2-13/h11-13H,1-10H2,(H2,20,21,22,24)/t11-,12+,17?,18?
InChIKeyHJCVWQPGIZXTEW-CCHVVGMOSA-N
XLogP2.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.64
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-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 23376803
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 23327099
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98309446
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 9319608) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is HJCVWQPGIZXTEW-CCHVVGMOSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c19-18-6-11-3-12(7-18)5-17(4-11,10-18)8-15(23)25-9-14(22)21-16(24)20-13-1-2-13/h11-13H,1-10H2,(H2,20,21,22,24)/t11-,12+,17?,18?.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 413.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 9319608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).