[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H29NO4 — CID 7187031

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC[C@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4/c1-3-19(15-9-7-14(2)8-10-15)23-20(24)13-27-22(26)18-11-16-5-4-6-17(12-18)21(16)25/h7-10,16-19H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17+,18?,19-/m0/s1
InChIKeyPJEVUKDWERVMDU-SWDXFRIISA-N
MW371.48 g/mol
LogP3.50
Rot. Bonds6

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187031) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187031
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC[C@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4/c1-3-19(15-9-7-14(2)8-10-15)23-20(24)13-27-22(26)18-11-16-5-4-6-17(12-18)21(16)25/h7-10,16-19H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17+,18?,19-/m0/s1
InChIKeyPJEVUKDWERVMDU-SWDXFRIISA-N
XLogP3.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187272
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8848063
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406918
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42978790
[2-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
N-[1-(4-methylphenyl)propyl]cyclopentanecarboxamide
CID 6469111
[2-oxo-2-(propylcarbamoylamino)ethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98249786
2-(cyclopropylmethylamino)-N-[1-(4-methylphenyl)propyl]acetamide;hydrochloride
CID 119687041

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187031) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CC[C@H](NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PJEVUKDWERVMDU-SWDXFRIISA-N. The full InChI is InChI=1S/C22H29NO4/c1-3-19(15-9-7-14(2)8-10-15)23-20(24)13-27-22(26)18-11-16-5-4-6-17(12-18)21(16)25/h7-10,16-19H,3-6,11-13H2,1-2H3,(H,23,24)/t16-,17+,18?,19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).