(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine

C13H21NO — CID 143093350

IUPAC(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=CC1
InChIInChI=1S/C13H21NO/c1-15-11-13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-4,6,12-13H,5,7-11H2,1H3/t12?,13-/m0/s1
InChIKeyFHOHHOJQUMAIPY-ABLWVSNPSA-N
MW207.32 g/mol
LogP2.23
Rot. Bonds4

About (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine

(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine (PubChem CID 143093350) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
PubChem CID143093350
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=CC1
InChIInChI=1S/C13H21NO/c1-15-11-13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-4,6,12-13H,5,7-11H2,1H3/t12?,13-/m0/s1
InChIKeyFHOHHOJQUMAIPY-ABLWVSNPSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[1-(cyclohexen-1-yl)ethenyl]-2-(methoxymethyl)pyrrolidine
CID 135085876
Hipzjvzlcdaihx-qpjjxvbhsa-
CID 13464679
(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
CID 12062258
(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
CID 70940823
[(2R)-1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]methanol
CID 141293911
(4E,6Z,8E)-1,4,9-trimethyl-3,3a,11,11a-tetrahydro-2H-oxecino[3,4-b]pyrrole
CID 144396247
(2S)-2-(methoxymethyl)-1-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidine
CID 145523024
2-(methoxymethyl)-1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrrolidine
CID 153334066
(2R,4R)-4-ethenyl-2-(methoxymethyl)-1-methylpyrrolidine
CID 156292606
1-(2-methoxyethyl)-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922181
3-Cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine
CID 167207395
(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene
CID 167255038

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine (CID 143093350) is (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1CC1C=CC=CC1.
What is the InChIKey of (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine?
The InChIKey is FHOHHOJQUMAIPY-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H21NO/c1-15-11-13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-4,6,12-13H,5,7-11H2,1H3/t12?,13-/m0/s1.
What are the key properties of (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine?
(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 143093350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).