[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C16H26N2O4 — CID 11928807

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)C(N)=O)CC1=O
InChIInChI=1S/C16H26N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)16(21)22-11(3)15(17)20/h9-13H,4-8H2,1-3H3,(H2,17,20)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyYGMMRMYRTAOLDN-OFTGVCEQSA-N
MW310.39 g/mol
LogP1.08
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11928807) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11928807
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)C(N)=O)CC1=O
InChIInChI=1S/C16H26N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)16(21)22-11(3)15(17)20/h9-13H,4-8H2,1-3H3,(H2,17,20)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyYGMMRMYRTAOLDN-OFTGVCEQSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928828
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927770
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11932696
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929057
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929054
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928812
[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 135753997

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11928807) is [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)C(N)=O)CC1=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YGMMRMYRTAOLDN-OFTGVCEQSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)16(21)22-11(3)15(17)20/h9-13H,4-8H2,1-3H3,(H2,17,20)/t9-,10+,11-,12+,13-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11928807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).