1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one

C23H45NO2 — CID 166872376

IUPAC1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)[C@@H]1CNC[C@@H]1OCCCCCCC
InChIInChI=1S/C23H45NO2/c1-3-5-7-9-10-11-12-13-15-17-22(25)21-19-24-20-23(21)26-18-16-14-8-6-4-2/h21,23-24H,3-20H2,1-2H3/t21-,23-/m0/s1
InChIKeyJQTHZSUIGLFCFE-GMAHTHKFSA-N
MW367.62 g/mol
LogP6.05
Rot. Bonds18

About 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one

1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one (PubChem CID 166872376) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one
PubChem CID166872376
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)[C@@H]1CNC[C@@H]1OCCCCCCC
InChIInChI=1S/C23H45NO2/c1-3-5-7-9-10-11-12-13-15-17-22(25)21-19-24-20-23(21)26-18-16-14-8-6-4-2/h21,23-24H,3-20H2,1-2H3/t21-,23-/m0/s1
InChIKeyJQTHZSUIGLFCFE-GMAHTHKFSA-N
XLogP6.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one?
The IUPAC name of 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one (CID 166872376) is 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one is CCCCCCCCCCCC(=O)[C@@H]1CNC[C@@H]1OCCCCCCC.
What is the InChIKey of 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one?
The InChIKey is JQTHZSUIGLFCFE-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H45NO2/c1-3-5-7-9-10-11-12-13-15-17-22(25)21-19-24-20-23(21)26-18-16-14-8-6-4-2/h21,23-24H,3-20H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one?
1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one has a molecular weight of 367.62 g/mol, XLogP of 6.05, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-heptoxypyrrolidin-3-yl]dodecan-1-one is sourced from PubChem (CID 166872376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).