(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine

C23H45NO — CID 134387955

IUPAC(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
SMILESCCCCC/C=C\CCCCCCCCCCCO[C@H]1CCN(C)C1
InChIInChI=1S/C23H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-23-19-20-24(2)22-23/h7-8,23H,3-6,9-22H2,1-2H3/b8-7-/t23-/m0/s1
InChIKeyBTDKDMUABUZUGK-YLNCNTMDSA-N
MW351.62 g/mol
LogP6.74
Rot. Bonds17

About (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine

(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine (PubChem CID 134387955) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
PubChem CID134387955
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC Name(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
SMILESCCCCC/C=C\CCCCCCCCCCCO[C@H]1CCN(C)C1
InChIInChI=1S/C23H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-23-19-20-24(2)22-23/h7-8,23H,3-6,9-22H2,1-2H3/b8-7-/t23-/m0/s1
InChIKeyBTDKDMUABUZUGK-YLNCNTMDSA-N
XLogP6.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine 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

(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
3-pentoxy-1-pentylpyrrolidine
CID 67812349
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
4-butoxy-1-methylpiperidine;ethane
CID 143443948
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine?
The IUPAC name of (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine (CID 134387955) is (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine.
What is the SMILES notation for (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine?
The canonical SMILES for (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine is CCCCC/C=C\CCCCCCCCCCCO[C@H]1CCN(C)C1.
What is the InChIKey of (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine?
The InChIKey is BTDKDMUABUZUGK-YLNCNTMDSA-N. The full InChI is InChI=1S/C23H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-23-19-20-24(2)22-23/h7-8,23H,3-6,9-22H2,1-2H3/b8-7-/t23-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine?
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine has a molecular weight of 351.62 g/mol, XLogP of 6.74, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine is sourced from PubChem (CID 134387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).