2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid

C25H43NO7 — CID 74423116

IUPAC2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
SMILESCCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C)C(=O)O)C(C)CC
InChIInChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)
InChIKeyNHPBYMFQSUHYPK-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.34
Rot. Bonds15

About 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid

2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid (PubChem CID 74423116) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
PubChem CID74423116
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid
SMILESCCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C)C(=O)O)C(C)CC
InChIInChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)
InChIKeyNHPBYMFQSUHYPK-UHFFFAOYSA-N
XLogP4.34
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The IUPAC name of 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid (CID 74423116) is 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The canonical SMILES for 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid is CCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C)C(=O)O)C(C)CC.
What is the InChIKey of 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
The InChIKey is NHPBYMFQSUHYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29).
What are the key properties of 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid?
2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid has a molecular weight of 469.62 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid is sourced from PubChem (CID 74423116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).