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

C17H24ClNO2 — CID 98455193

IUPAC(3S)-1-[(3R,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?/m0/s1
InChIKeyUNORUJNFWLFQQA-ZSDCSZLFSA-N
MW309.84 g/mol
LogP3.35
Rot. Bonds2

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

(3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 98455193) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID98455193
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(3S)-1-[(3R,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?/m0/s1
InChIKeyUNORUJNFWLFQQA-ZSDCSZLFSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 98455193) is (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-[(3R,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 (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is UNORUJNFWLFQQA-ZSDCSZLFSA-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?/m0/s1.
What are the key properties of (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-[(3R,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 (3S)-1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 98455193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).