methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate

C13H23NO4 — CID 112632311

IUPACmethyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCC(=O)N1CC(O)CC1C(=O)OC
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-7-12(16)14-9-10(15)8-11(14)13(17)18-2/h10-11,15H,3-9H2,1-2H3
InChIKeyLUAQVRVQNPWENB-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.09
Rot. Bonds6

About methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate

methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 112632311) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID112632311
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCC(=O)N1CC(O)CC1C(=O)OC
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-7-12(16)14-9-10(15)8-11(14)13(17)18-2/h10-11,15H,3-9H2,1-2H3
InChIKeyLUAQVRVQNPWENB-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate (CID 112632311) is methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate is CCCCCCC(=O)N1CC(O)CC1C(=O)OC.
What is the InChIKey of methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LUAQVRVQNPWENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-4-5-6-7-12(16)14-9-10(15)8-11(14)13(17)18-2/h10-11,15H,3-9H2,1-2H3.
What are the key properties of methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 112632311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).