(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine

C13H24FN — CID 167009671

IUPAC(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine
SMILESC=C[C@@H](C)CC(CC)CN1CC[C@@H](F)C1
InChIInChI=1S/C13H24FN/c1-4-11(3)8-12(5-2)9-15-7-6-13(14)10-15/h4,11-13H,1,5-10H2,2-3H3/t11-,12?,13-/m1/s1
InChIKeyACJOUCGZPNDUHU-LKOMHFJYSA-N
MW213.34 g/mol
LogP3.27
Rot. Bonds6

About (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine

(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine (PubChem CID 167009671) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine
PubChem CID167009671
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine
SMILESC=C[C@@H](C)CC(CC)CN1CC[C@@H](F)C1
InChIInChI=1S/C13H24FN/c1-4-11(3)8-12(5-2)9-15-7-6-13(14)10-15/h4,11-13H,1,5-10H2,2-3H3/t11-,12?,13-/m1/s1
InChIKeyACJOUCGZPNDUHU-LKOMHFJYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine?
The IUPAC name of (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine (CID 167009671) is (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine.
What is the SMILES notation for (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine?
The canonical SMILES for (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine is C=C[C@@H](C)CC(CC)CN1CC[C@@H](F)C1.
What is the InChIKey of (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine?
The InChIKey is ACJOUCGZPNDUHU-LKOMHFJYSA-N. The full InChI is InChI=1S/C13H24FN/c1-4-11(3)8-12(5-2)9-15-7-6-13(14)10-15/h4,11-13H,1,5-10H2,2-3H3/t11-,12?,13-/m1/s1.
What are the key properties of (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine?
(3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine has a molecular weight of 213.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4S)-2-ethyl-4-methylhex-5-enyl]-3-fluoropyrrolidine is sourced from PubChem (CID 167009671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).