methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate

C24H39NO5 — CID 58212525

IUPACmethyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC
InChIInChI=1S/C24H39NO5/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4/h5,17-21H,1,6-16H2,2-4H3/t17-,18+,20-,21-/m0/s1
InChIKeyHOTHCNJDUNZURS-YHELAOLJSA-N
MW421.58 g/mol
LogP4.27
Rot. Bonds11

About methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 58212525) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID58212525
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Namemethyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC
InChIInChI=1S/C24H39NO5/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4/h5,17-21H,1,6-16H2,2-4H3/t17-,18+,20-,21-/m0/s1
InChIKeyHOTHCNJDUNZURS-YHELAOLJSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate
CID 58212641
methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311079
methyl (2R)-2-[2-[(3aR)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311425
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 90399653
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
CID 90399691
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate
CID 90399707
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate
CID 90399723
1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 123339279
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 123448491

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate (CID 58212525) is methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate is C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is HOTHCNJDUNZURS-YHELAOLJSA-N. The full InChI is InChI=1S/C24H39NO5/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4/h5,17-21H,1,6-16H2,2-4H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58212525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).