(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine

C14H26ClNO — CID 89040194

IUPAC(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine
SMILESCCCCO[C@@H]1CCN(C2CCCCC2Cl)C1
InChIInChI=1S/C14H26ClNO/c1-2-3-10-17-12-8-9-16(11-12)14-7-5-4-6-13(14)15/h12-14H,2-11H2,1H3/t12-,13?,14?/m1/s1
InChIKeyDIZQMJHLOCPCQD-IYXRBSQSSA-N
MW259.82 g/mol
LogP3.43
Rot. Bonds5

About (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine

(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine (PubChem CID 89040194) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine.

Molecular Properties

Compound Name(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine
PubChem CID89040194
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine
SMILESCCCCO[C@@H]1CCN(C2CCCCC2Cl)C1
InChIInChI=1S/C14H26ClNO/c1-2-3-10-17-12-8-9-16(11-12)14-7-5-4-6-13(14)15/h12-14H,2-11H2,1H3/t12-,13?,14?/m1/s1
InChIKeyDIZQMJHLOCPCQD-IYXRBSQSSA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine?
The IUPAC name of (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine (CID 89040194) is (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine.
What is the SMILES notation for (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine?
The canonical SMILES for (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine is CCCCO[C@@H]1CCN(C2CCCCC2Cl)C1.
What is the InChIKey of (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine?
The InChIKey is DIZQMJHLOCPCQD-IYXRBSQSSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-2-3-10-17-12-8-9-16(11-12)14-7-5-4-6-13(14)15/h12-14H,2-11H2,1H3/t12-,13?,14?/m1/s1.
What are the key properties of (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine?
(3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine has a molecular weight of 259.82 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butoxy-1-(2-chlorocyclohexyl)pyrrolidine is sourced from PubChem (CID 89040194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).