(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C18H26BrNO3 — CID 2377224

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)N1CCCC1
InChIInChI=1S/C18H26BrNO3/c19-18-8-13-5-14(9-18)7-17(6-13,12-18)10-16(22)23-11-15(21)20-3-1-2-4-20/h13-14H,1-12H2/t13-,14+,17?,18?
InChIKeyBZFCGCMVZHGTTN-MWABVPJASA-N
MW384.31 g/mol
LogP3.28
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 2377224) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID2377224
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)N1CCCC1
InChIInChI=1S/C18H26BrNO3/c19-18-8-13-5-14(9-18)7-17(6-13,12-18)10-16(22)23-11-15(21)20-3-1-2-4-20/h13-14H,1-12H2/t13-,14+,17?,18?
InChIKeyBZFCGCMVZHGTTN-MWABVPJASA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-2-pyrrolidin-1-ylethyl) 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755543
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 60559215
2-(3-bromo-1-adamantyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 75455602
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98309446
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 23327099
1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064503
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 2377224) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is BZFCGCMVZHGTTN-MWABVPJASA-N. The full InChI is InChI=1S/C18H26BrNO3/c19-18-8-13-5-14(9-18)7-17(6-13,12-18)10-16(22)23-11-15(21)20-3-1-2-4-20/h13-14H,1-12H2/t13-,14+,17?,18?.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 384.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 2377224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).