(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid

C21H33NO7 — CID 155255394

IUPAC(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H33NO7/c1-4-5-6-7-8-9-13-28-18(23)14-15(2)21(27)29-16(3)19(24)22-12-10-11-17(22)20(25)26/h16-17H,2,4-14H2,1,3H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyMIZOMCJDCPUFKR-DJNXLDHESA-N
MW411.50 g/mol
LogP2.84
Rot. Bonds13

About (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155255394) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID155255394
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H33NO7/c1-4-5-6-7-8-9-13-28-18(23)14-15(2)21(27)29-16(3)19(24)22-12-10-11-17(22)20(25)26/h16-17H,2,4-14H2,1,3H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyMIZOMCJDCPUFKR-DJNXLDHESA-N
XLogP2.84
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2R)-2-acetyloxypropanoyl]pyrrolidine-2-carboxylic acid
CID 178172655
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
1-[3-[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]nonyldisulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 163263934
dipentyl 2-methylidenebutanedioate
CID 18618577
bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
CID 141044769
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid
CID 167533250
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 155255394) is (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid is C=C(CC(=O)OCCCCCCCC)C(=O)OC(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MIZOMCJDCPUFKR-DJNXLDHESA-N. The full InChI is InChI=1S/C21H33NO7/c1-4-5-6-7-8-9-13-28-18(23)14-15(2)21(27)29-16(3)19(24)22-12-10-11-17(22)20(25)26/h16-17H,2,4-14H2,1,3H3,(H,25,26)/t16?,17-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 2.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155255394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).