(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol

C14H21NO3 — CID 14223716

IUPAC(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol
SMILESCOC[C@@H]1CCCN1/C(O)=C1\C=CCC=C1OC
InChIInChI=1S/C14H21NO3/c1-17-10-11-6-5-9-15(11)14(16)12-7-3-4-8-13(12)18-2/h3,7-8,11,16H,4-6,9-10H2,1-2H3/b14-12-/t11-/m0/s1
InChIKeyZYNGNPFZLPJEKO-CDZMIXDFSA-N
MW251.33 g/mol
LogP2.36
Rot. Bonds4

About (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol

(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol (PubChem CID 14223716) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol.

Molecular Properties

Compound Name(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol
PubChem CID14223716
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol
SMILESCOC[C@@H]1CCCN1/C(O)=C1\C=CCC=C1OC
InChIInChI=1S/C14H21NO3/c1-17-10-11-6-5-9-15(11)14(16)12-7-3-4-8-13(12)18-2/h3,7-8,11,16H,4-6,9-10H2,1-2H3/b14-12-/t11-/m0/s1
InChIKeyZYNGNPFZLPJEKO-CDZMIXDFSA-N
XLogP2.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[1-(6-Methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-(methoxymethyl)pyrrolidine
CID 89688833
2-[[(2E,4E,6Z)-5-ethenyl-11-[(3E)-hexa-1,3,5-trien-3-yl]oxy-6-methoxy-8-methylideneundeca-2,4,6-trien-3-yl]oxymethyl]-1-methylpyrrolidine
CID 143976883
(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanolate
CID 101624541
2-(Cyclohexa-1,5-dien-1-yloxymethyl)-1-methylpyrrolidine
CID 169112283

Frequently Asked Questions

What is the IUPAC name of (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol?
The IUPAC name of (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol (CID 14223716) is (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol.
What is the SMILES notation for (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol?
The canonical SMILES for (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol is COC[C@@H]1CCCN1/C(O)=C1\C=CCC=C1OC.
What is the InChIKey of (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol?
The InChIKey is ZYNGNPFZLPJEKO-CDZMIXDFSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-10-11-6-5-9-15(11)14(16)12-7-3-4-8-13(12)18-2/h3,7-8,11,16H,4-6,9-10H2,1-2H3/b14-12-/t11-/m0/s1.
What are the key properties of (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol?
(Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol has a molecular weight of 251.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2-methoxycyclohexa-2,5-dien-1-ylidene)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanol is sourced from PubChem (CID 14223716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).