(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride

C17H24ClNO2 — CID 94077370

IUPAC(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESC[C@]12CC3CC(N4C[C@H](C(=O)Cl)CC4=O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C17H24ClNO2/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)19-7-12(14(18)21)3-13(19)20/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16+,17?/m1/s1
InChIKeyUNORUJNFWLFQQA-MUNBAKSISA-N
MW309.84 g/mol
LogP3.35
Rot. Bonds2

About (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride

(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94077370) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94077370
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESC[C@]12CC3CC(N4C[C@H](C(=O)Cl)CC4=O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C17H24ClNO2/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)19-7-12(14(18)21)3-13(19)20/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16+,17?/m1/s1
InChIKeyUNORUJNFWLFQQA-MUNBAKSISA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 98455193
1-(3,5-dimethyl-1-adamantyl)piperazin-2-one
CID 79986447
1-(3,5-dimethyl-1-adamantyl)-1,3-diazinane-2,4-dione
CID 79987584
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
5-oxo-1-(1-propan-2-ylcyclopropyl)pyrrolidine-3-carboxylic acid
CID 83703177
1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole
CID 171062514
(3S)-1-(3-iodophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 99988733
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
CID 79997839

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94077370) is (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride is C[C@]12CC3CC(N4C[C@H](C(=O)Cl)CC4=O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is UNORUJNFWLFQQA-MUNBAKSISA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-15-4-11-5-16(2,8-15)10-17(6-11,9-15)19-7-12(14(18)21)3-13(19)20/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16+,17?/m1/s1.
What are the key properties of (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 309.84 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94077370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).