2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide

C19H29BrN2O2 — CID 60535177

IUPAC2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
SMILESCC(CN1CCCC1=O)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H29BrN2O2/c1-13(11-22-4-2-3-17(22)24)21-16(23)10-18-6-14-5-15(7-18)9-19(20,8-14)12-18/h13-15H,2-12H2,1H3,(H,21,23)
InChIKeyMLGHVLRWNRKTKQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.24
Rot. Bonds5

About 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide

2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide (PubChem CID 60535177) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
PubChem CID60535177
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Name2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
SMILESCC(CN1CCCC1=O)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H29BrN2O2/c1-13(11-22-4-2-3-17(22)24)21-16(23)10-18-6-14-5-15(7-18)9-19(20,8-14)12-18/h13-15H,2-12H2,1H3,(H,21,23)
InChIKeyMLGHVLRWNRKTKQ-UHFFFAOYSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 60559230
N-[(2S)-butan-2-yl]-2-[3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-1-adamantyl]acetamide
CID 7740968
2-(cyclopropylamino)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
CID 54863219
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
1-(adamantane-1-carbonyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 60535041
2-amino-N-[2-oxo-2-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]ethyl]acetamide
CID 54863279
N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957992
2-(4-aminopiperidin-1-yl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
CID 79328385
3-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119740525
1-cyclobutyl-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 136524316
3-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119740521
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide (CID 60535177) is 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide is CC(CN1CCCC1=O)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide?
The InChIKey is MLGHVLRWNRKTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-13(11-22-4-2-3-17(22)24)21-16(23)10-18-6-14-5-15(7-18)9-19(20,8-14)12-18/h13-15H,2-12H2,1H3,(H,21,23).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide?
2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide has a molecular weight of 397.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 60535177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).