(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO4 — CID 22967333

IUPAC(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C(=O)OC(=O)[C@@H]2[C@H]3CC[C@@H](C[C@@H]2O)N3C)c(C)c1
InChIInChI=1S/C18H23NO4/c1-10-4-6-13(11(2)8-10)17(21)23-18(22)16-14-7-5-12(19(14)3)9-15(16)20/h4,6,8,12,14-16,20H,5,7,9H2,1-3H3/t12-,14+,15-,16+/m0/s1
InChIKeyKRTMJVVLDQMWGX-DRPJVOAASA-N
MW317.38 g/mol
LogP1.83
Rot. Bonds2

About (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22967333) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22967333
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C(=O)OC(=O)[C@@H]2[C@H]3CC[C@@H](C[C@@H]2O)N3C)c(C)c1
InChIInChI=1S/C18H23NO4/c1-10-4-6-13(11(2)8-10)17(21)23-18(22)16-14-7-5-12(19(14)3)9-15(16)20/h4,6,8,12,14-16,20H,5,7,9H2,1-3H3/t12-,14+,15-,16+/m0/s1
InChIKeyKRTMJVVLDQMWGX-DRPJVOAASA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18651112
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 18651109
trideuteriomethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10631952
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
CID 53313515
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535
2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11033567
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 91199321

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22967333) is (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1ccc(C(=O)OC(=O)[C@@H]2[C@H]3CC[C@@H](C[C@@H]2O)N3C)c(C)c1.
What is the InChIKey of (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KRTMJVVLDQMWGX-DRPJVOAASA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-4-6-13(11(2)8-10)17(21)23-18(22)16-14-7-5-12(19(14)3)9-15(16)20/h4,6,8,12,14-16,20H,5,7,9H2,1-3H3/t12-,14+,15-,16+/m0/s1.
What are the key properties of (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
(2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylbenzoyl) (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22967333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).