(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine

C12H23NO — CID 177009299

IUPAC(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine
SMILESC/C=C1\CCNC[C@@]1(C)COC(C)C
InChIInChI=1S/C12H23NO/c1-5-11-6-7-13-8-12(11,4)9-14-10(2)3/h5,10,13H,6-9H2,1-4H3/b11-5+/t12-/m0/s1
InChIKeyGTTXZDZXUDYVHA-JVOXIWMLSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds3

About (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine

(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine (PubChem CID 177009299) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine.

Molecular Properties

Compound Name(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine
PubChem CID177009299
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine
SMILESC/C=C1\CCNC[C@@]1(C)COC(C)C
InChIInChI=1S/C12H23NO/c1-5-11-6-7-13-8-12(11,4)9-14-10(2)3/h5,10,13H,6-9H2,1-4H3/b11-5+/t12-/m0/s1
InChIKeyGTTXZDZXUDYVHA-JVOXIWMLSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
CID 143979494
(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
CID 177010242
4-(2-Propan-2-yloxyethyl)-1,2,3,6-tetrahydropyridine
CID 84717346
3-(3-Methylbut-3-enoxymethyl)piperidine
CID 114473046
(E)-N-(oxan-3-ylmethyl)pent-3-en-1-amine
CID 115907437

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine?
The IUPAC name of (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine (CID 177009299) is (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine.
What is the SMILES notation for (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine?
The canonical SMILES for (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine is C/C=C1\CCNC[C@@]1(C)COC(C)C.
What is the InChIKey of (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine?
The InChIKey is GTTXZDZXUDYVHA-JVOXIWMLSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-11-6-7-13-8-12(11,4)9-14-10(2)3/h5,10,13H,6-9H2,1-4H3/b11-5+/t12-/m0/s1.
What are the key properties of (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine?
(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine is sourced from PubChem (CID 177009299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).