[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H27NO4 — CID 8738665

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27NO4/c1-13(21(25)23-19-9-8-14-4-2-5-15(14)12-19)27-22(26)18-10-16-6-3-7-17(11-18)20(16)24/h8-9,12-13,16-18H,2-7,10-11H2,1H3,(H,23,25)/t13-,16-,17+,18?/m0/s1
InChIKeyDRTWJNYLWXFGMJ-BXEVVDMOSA-N
MW369.46 g/mol
LogP3.44
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8738665) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID8738665
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27NO4/c1-13(21(25)23-19-9-8-14-4-2-5-15(14)12-19)27-22(26)18-10-16-6-3-7-17(11-18)20(16)24/h8-9,12-13,16-18H,2-7,10-11H2,1H3,(H,23,25)/t13-,16-,17+,18?/m0/s1
InChIKeyDRTWJNYLWXFGMJ-BXEVVDMOSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738628
(1S,5R)-N-(2,3-dihydro-1H-inden-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8920716
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187043
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738626
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(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-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(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) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is C[C@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is DRTWJNYLWXFGMJ-BXEVVDMOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-13(21(25)23-19-9-8-14-4-2-5-15(14)12-19)27-22(26)18-10-16-6-3-7-17(11-18)20(16)24/h8-9,12-13,16-18H,2-7,10-11H2,1H3,(H,23,25)/t13-,16-,17+,18?/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8738665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).