[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C21H27NO4 — CID 27359764

IUPAC[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c(C)c1
InChIInChI=1S/C21H27NO4/c1-12-7-8-18(13(2)9-12)22-20(24)14(3)26-21(25)17-10-15-5-4-6-16(11-17)19(15)23/h7-9,14-17H,4-6,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17?/m1/s1
InChIKeyYVRSPMPIJZQXJJ-VPSFDDGASA-N
MW357.45 g/mol
LogP3.57
Rot. Bonds4

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 27359764) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID27359764
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c(C)c1
InChIInChI=1S/C21H27NO4/c1-12-7-8-18(13(2)9-12)22-20(24)14(3)26-21(25)17-10-15-5-4-6-16(11-17)19(15)23/h7-9,14-17H,4-6,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17?/m1/s1
InChIKeyYVRSPMPIJZQXJJ-VPSFDDGASA-N
XLogP3.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98230589
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7186999
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738628
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738665

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 27359764) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c(C)c1.
What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is YVRSPMPIJZQXJJ-VPSFDDGASA-N. The full InChI is InChI=1S/C21H27NO4/c1-12-7-8-18(13(2)9-12)22-20(24)14(3)26-21(25)17-10-15-5-4-6-16(11-17)19(15)23/h7-9,14-17H,4-6,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17?/m1/s1.
What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 27359764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).