(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine

C13H21NO — CID 129059964

IUPAC(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
SMILESCCC1=CCCC=C1O[C@H]1CCN(C)C1
InChIInChI=1S/C13H21NO/c1-3-11-6-4-5-7-13(11)15-12-8-9-14(2)10-12/h6-7,12H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBLPNYYZFNODDCU-LBPRGKRZSA-N
MW207.32 g/mol
LogP2.72
Rot. Bonds3

About (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine

(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine (PubChem CID 129059964) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
PubChem CID129059964
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
SMILESCCC1=CCCC=C1O[C@H]1CCN(C)C1
InChIInChI=1S/C13H21NO/c1-3-11-6-4-5-7-13(11)15-12-8-9-14(2)10-12/h6-7,12H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBLPNYYZFNODDCU-LBPRGKRZSA-N
XLogP2.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The IUPAC name of (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine (CID 129059964) is (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine.
What is the SMILES notation for (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The canonical SMILES for (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine is CCC1=CCCC=C1O[C@H]1CCN(C)C1.
What is the InChIKey of (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The InChIKey is BLPNYYZFNODDCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-11-6-4-5-7-13(11)15-12-8-9-14(2)10-12/h6-7,12H,3-5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine is sourced from PubChem (CID 129059964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).