methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate

C21H36N2O6 — CID 11762134

IUPACmethyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOC(C)=O)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C21H36N2O6/c1-14(24)28-11-10-21(2,3)29-16-12-17(20(26)27-4)23(13-16)19(25)18(22)15-8-6-5-7-9-15/h15-18H,5-13,22H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyJFGCMUISGHQVBH-SQNIBIBYSA-N
MW412.53 g/mol
LogP1.78
Rot. Bonds8

About methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate (PubChem CID 11762134) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate
PubChem CID11762134
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Namemethyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOC(C)=O)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C21H36N2O6/c1-14(24)28-11-10-21(2,3)29-16-12-17(20(26)27-4)23(13-16)19(25)18(22)15-8-6-5-7-9-15/h15-18H,5-13,22H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyJFGCMUISGHQVBH-SQNIBIBYSA-N
XLogP1.78
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate (CID 11762134) is methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOC(C)=O)CN1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is JFGCMUISGHQVBH-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H36N2O6/c1-14(24)28-11-10-21(2,3)29-16-12-17(20(26)27-4)23(13-16)19(25)18(22)15-8-6-5-7-9-15/h15-18H,5-13,22H2,1-4H3/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-acetyloxy-2-methylbutan-2-yl)oxy-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11762134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).