[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H28N2O5 — CID 7544674

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)CC1=O
InChIInChI=1S/C21H28N2O5/c1-14-7-3-4-8-16(14)22-19(24)13-28-21(26)15-11-20(25)23(12-15)17-9-5-6-10-18(17)27-2/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15-,16+/m1/s1
InChIKeyZTKZMWFCPZSFKV-OAGGEKHMSA-N
MW388.46 g/mol
LogP2.29
Rot. Bonds6

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7544674) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7544674
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)CC1=O
InChIInChI=1S/C21H28N2O5/c1-14-7-3-4-8-16(14)22-19(24)13-28-21(26)15-11-20(25)23(12-15)17-9-5-6-10-18(17)27-2/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15-,16+/m1/s1
InChIKeyZTKZMWFCPZSFKV-OAGGEKHMSA-N
XLogP2.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725335
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543266
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7998739
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-(1-adamantylamino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545896
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546840
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41134690
[2-(cycloheptylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466578

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7544674) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@H](C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)CC1=O.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZTKZMWFCPZSFKV-OAGGEKHMSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14-7-3-4-8-16(14)22-19(24)13-28-21(26)15-11-20(25)23(12-15)17-9-5-6-10-18(17)27-2/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15-,16+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7544674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).