(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine

C21H29NO2 — CID 135075825

IUPAC(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
SMILESC=CCOC/C=C(\C)C(=C)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-4-14-23-15-12-18(2)19(3)22-13-8-11-21(22)17-24-16-20-9-6-5-7-10-20/h4-7,9-10,12,21H,1,3,8,11,13-17H2,2H3/b18-12+/t21-/m0/s1
InChIKeyJSLXYYBAXGEUOO-QFTJCQGQSA-N
MW327.47 g/mol
LogP4.33
Rot. Bonds10

About (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine

(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine (PubChem CID 135075825) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
PubChem CID135075825
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
SMILESC=CCOC/C=C(\C)C(=C)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-4-14-23-15-12-18(2)19(3)22-13-8-11-21(22)17-24-16-20-9-6-5-7-10-20/h4-7,9-10,12,21H,1,3,8,11,13-17H2,2H3/b18-12+/t21-/m0/s1
InChIKeyJSLXYYBAXGEUOO-QFTJCQGQSA-N
XLogP4.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine (CID 135075825) is (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine is C=CCOC/C=C(\C)C(=C)N1CCC[C@H]1COCc1ccccc1.
What is the InChIKey of (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is JSLXYYBAXGEUOO-QFTJCQGQSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-14-23-15-12-18(2)19(3)22-13-8-11-21(22)17-24-16-20-9-6-5-7-10-20/h4-7,9-10,12,21H,1,3,8,11,13-17H2,2H3/b18-12+/t21-/m0/s1.
What are the key properties of (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine?
(2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 327.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3E)-3-methyl-5-prop-2-enoxypenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 135075825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).