[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate

C19H28BrNO4 — CID 23327099

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC[C@@H]1CCCO1
InChIInChI=1S/C19H28BrNO4/c20-19-7-13-4-14(8-19)6-18(5-13,12-19)9-17(23)25-11-16(22)21-10-15-2-1-3-24-15/h13-15H,1-12H2,(H,21,22)/t13-,14-,15-,18?,19?/m0/s1
InChIKeyACKAWLATECFGBH-CKMLOSLVSA-N
MW414.34 g/mol
LogP2.95
Rot. Bonds6

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate (PubChem CID 23327099) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
PubChem CID23327099
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC[C@@H]1CCCO1
InChIInChI=1S/C19H28BrNO4/c20-19-7-13-4-14(8-19)6-18(5-13,12-19)9-17(23)25-11-16(22)21-10-15-2-1-3-24-15/h13-15H,1-12H2,(H,21,22)/t13-,14-,15-,18?,19?/m0/s1
InChIKeyACKAWLATECFGBH-CKMLOSLVSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-(1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
CID 6457745
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate
CID 5213454
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98309446
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609217
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609216
N'-(1-adamantyl)-N-(oxolan-2-ylmethyl)butanediamide
CID 3979942
N-[[(2R)-oxolan-2-yl]methyl]adamantane-1-carboxamide
CID 7079712
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 8905770
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate (CID 23327099) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
The InChIKey is ACKAWLATECFGBH-CKMLOSLVSA-N. The full InChI is InChI=1S/C19H28BrNO4/c20-19-7-13-4-14(8-19)6-18(5-13,12-19)9-17(23)25-11-16(22)21-10-15-2-1-3-24-15/h13-15H,1-12H2,(H,21,22)/t13-,14-,15-,18?,19?/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate has a molecular weight of 414.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 23327099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).