(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine

C19H27NO2 — CID 10979542

IUPAC(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C/COCc1ccccc1)N1CCC[C@H]1COC
InChIInChI=1S/C19H27NO2/c1-16(11-13-22-14-18-8-5-4-6-9-18)17(2)20-12-7-10-19(20)15-21-3/h4-6,8-9,11,19H,2,7,10,12-15H2,1,3H3/b16-11+/t19-/m0/s1
InChIKeyYKBRQIBAMCBFHU-SKTWIKFTSA-N
MW301.43 g/mol
LogP3.77
Rot. Bonds8

About (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine

(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine (PubChem CID 10979542) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine
PubChem CID10979542
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C/COCc1ccccc1)N1CCC[C@H]1COC
InChIInChI=1S/C19H27NO2/c1-16(11-13-22-14-18-8-5-4-6-9-18)17(2)20-12-7-10-19(20)15-21-3/h4-6,8-9,11,19H,2,7,10,12-15H2,1,3H3/b16-11+/t19-/m0/s1
InChIKeyYKBRQIBAMCBFHU-SKTWIKFTSA-N
XLogP3.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5-phenyl-1,3-oxazolidine
CID 434666
3-Methyl-2-phenyl-1,3-oxazolidine
CID 98113
Amixetrine
CID 71911
1-benzyloxy-N,N-diethyl-hexadecan-2-amine
CID 24936445
2,3-Dimethyl-2-phenyl-1,3-oxazolidine
CID 388442
Pyrrolidine, 1-(beta-ethoxyphenethyl)-
CID 99787
2,2,3-Trimethyl-5-phenyl-1,3-oxazolidine
CID 3064887
2-Phenyl-3-propan-2-yl-1,3-oxazolidine
CID 254611
[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
CID 155556275
2,3,4-Trimethyl-5-phenyloxazolidine
CID 5322112
1-(2-(2-Methylpropoxy)-2-phenylethyl)pyrrolidine--hydrogen chloride (1/1)
CID 212636
cis-(1S,2S,6Z)-N,N-diethyl-2-phenylmethoxy-6-tetradecylidenecyclohexan-1-amine
CID 44446337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine (CID 10979542) is (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine is C=C(/C(C)=C/COCc1ccccc1)N1CCC[C@H]1COC.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine?
The InChIKey is YKBRQIBAMCBFHU-SKTWIKFTSA-N. The full InChI is InChI=1S/C19H27NO2/c1-16(11-13-22-14-18-8-5-4-6-9-18)17(2)20-12-7-10-19(20)15-21-3/h4-6,8-9,11,19H,2,7,10,12-15H2,1,3H3/b16-11+/t19-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine?
(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine has a molecular weight of 301.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine is sourced from PubChem (CID 10979542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).