1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one

C21H24Cl3NO — CID 46184114

IUPAC1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl3NO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13-,17?,18?,21?/m0/s1
InChIKeyCGLBHVXAECFODN-XMMUZSHKSA-N
MW412.79 g/mol
LogP6.09
Rot. Bonds2

About 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one

1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46184114) has the molecular formula C21H24Cl3NO and a molecular weight of 412.79 g/mol. Its IUPAC name is 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one
PubChem CID46184114
Molecular FormulaC21H24Cl3NO
Molecular Weight412.79 g/mol
Exact Mass411.09
IUPAC Name1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl3NO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13-,17?,18?,21?/m0/s1
InChIKeyCGLBHVXAECFODN-XMMUZSHKSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 24818264
N-[(3-chlorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 4800552
1-(2-Adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
CID 46185102
1-(2-Adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
CID 46185107
4-(2,3-Dichlorophenyl)-1-(5-fluoro-2-adamantyl)-3,3-dimethylazetidin-2-one
CID 59248926
1-(2-Adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one
CID 59248942
4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one
CID 67207000
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 4800498
1-(2-Adamantyl)-4-(2-chloro-3-fluorophenyl)-3,3-dimethylazetidin-2-one
CID 46185106
4-(2,3-dichlorophenyl)-1-[(1S,3S)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one
CID 46186140
(4R)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
CID 124565763
(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
CID 124565764

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one (CID 46184114) is 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is CGLBHVXAECFODN-XMMUZSHKSA-N. The full InChI is InChI=1S/C21H24Cl3NO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13-,17?,18?,21?/m0/s1.
What are the key properties of 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one?
1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 412.79 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-5-chloro-2-adamantyl]-4-(2,3-dichlorophenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46184114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).