methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

C21H35NO6 — CID 58212623

IUPACmethyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C21H35NO6/c1-6-7-8-9-10-11-15(12-18(24)28-21(2,3)4)19(25)22-14-16(23)13-17(22)20(26)27-5/h6,15-17,23H,1,7-14H2,2-5H3/t15-,16+,17+/m1/s1
InChIKeyGLZRUHAEJQKOHV-IKGGRYGDSA-N
MW397.51 g/mol
LogP2.61
Rot. Bonds10

About methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 58212623) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID58212623
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C21H35NO6/c1-6-7-8-9-10-11-15(12-18(24)28-21(2,3)4)19(25)22-14-16(23)13-17(22)20(26)27-5/h6,15-17,23H,1,7-14H2,2-5H3/t15-,16+,17+/m1/s1
InChIKeyGLZRUHAEJQKOHV-IKGGRYGDSA-N
XLogP2.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944810
methyl (2S)-1-[[(3S,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944811
methyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944812
methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162951906
2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 135017814
methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 162405391
(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
CID 23520168
tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 23520176
(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091396
(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091426
(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091444
(1S,4R,6R,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176579

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (CID 58212623) is methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is GLZRUHAEJQKOHV-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H35NO6/c1-6-7-8-9-10-11-15(12-18(24)28-21(2,3)4)19(25)22-14-16(23)13-17(22)20(26)27-5/h6,15-17,23H,1,7-14H2,2-5H3/t15-,16+,17+/m1/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 397.51 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58212623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).