11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid

C20H35NO4 — CID 164916484

IUPAC11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C=CCCCCCCCCC(=O)O)C1
InChIInChI=1S/C20H35NO4/c1-20(2,3)25-19(24)21-15-14-17(16-21)12-10-8-6-4-5-7-9-11-13-18(22)23/h10,12,17H,4-9,11,13-16H2,1-3H3,(H,22,23)
InChIKeyBDWPUHODOYQXIA-UHFFFAOYSA-N
MW353.50 g/mol
LogP5.01
Rot. Bonds10

About 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid

11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid (PubChem CID 164916484) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid.

Molecular Properties

Compound Name11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid
PubChem CID164916484
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C=CCCCCCCCCC(=O)O)C1
InChIInChI=1S/C20H35NO4/c1-20(2,3)25-19(24)21-15-14-17(16-21)12-10-8-6-4-5-7-9-11-13-18(22)23/h10,12,17H,4-9,11,13-16H2,1-3H3,(H,22,23)
InChIKeyBDWPUHODOYQXIA-UHFFFAOYSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid?
The IUPAC name of 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid (CID 164916484) is 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid.
What is the SMILES notation for 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid?
The canonical SMILES for 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid is CC(C)(C)OC(=O)N1CCC(C=CCCCCCCCCC(=O)O)C1.
What is the InChIKey of 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid?
The InChIKey is BDWPUHODOYQXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-20(2,3)25-19(24)21-15-14-17(16-21)12-10-8-6-4-5-7-9-11-13-18(22)23/h10,12,17H,4-9,11,13-16H2,1-3H3,(H,22,23).
What are the key properties of 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid?
11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid has a molecular weight of 353.50 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid is sourced from PubChem (CID 164916484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).