(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate

C17H33NO3 — CID 122414780

IUPAC(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CC(C)(C)N(OCCC)C1(C)C
InChIInChI=1S/C17H33NO3/c1-7-9-10-11-15(19)21-14-13-16(3,4)18(17(14,5)6)20-12-8-2/h14H,7-13H2,1-6H3
InChIKeyWIEBISYDTISPNV-UHFFFAOYSA-N
MW299.45 g/mol
LogP4.08
Rot. Bonds8

About (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate

(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate (PubChem CID 122414780) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
PubChem CID122414780
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CC(C)(C)N(OCCC)C1(C)C
InChIInChI=1S/C17H33NO3/c1-7-9-10-11-15(19)21-14-13-16(3,4)18(17(14,5)6)20-12-8-2/h14H,7-13H2,1-6H3
InChIKeyWIEBISYDTISPNV-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
CID 122414841
10-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl) decanedioate
CID 90713929
4-O-(1-decoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate
CID 156550746
(4-acetyloxy-2,2,6,6-tetramethylpiperidin-1-yl) octadecanoate
CID 20792531
4-oxo-4-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)oxybutanoic acid
CID 155213134
bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
CID 150064003
[1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-yl] octanoate
CID 67968303
CID 162782148
CID 162782148
bis[1-(12-hydroxydodecoxy)-2,2,6,6-tetramethylpiperidin-4-yl] decanedioate;tributylstannane
CID 159751289
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
1-O-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 10-O-(2,2,6,6-tetramethyl-1-non-1-en-2-yloxypiperidin-4-yl) decanedioate
CID 153219255
10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 22969584

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate?
The IUPAC name of (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate (CID 122414780) is (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate.
What is the SMILES notation for (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate?
The canonical SMILES for (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate is CCCCCC(=O)OC1CC(C)(C)N(OCCC)C1(C)C.
What is the InChIKey of (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate?
The InChIKey is WIEBISYDTISPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-7-9-10-11-15(19)21-14-13-16(3,4)18(17(14,5)6)20-12-8-2/h14H,7-13H2,1-6H3.
What are the key properties of (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate?
(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate has a molecular weight of 299.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate is sourced from PubChem (CID 122414780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).