(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine

C18H25NO — CID 11000172

IUPAC(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine
SMILESCOC[C@@H]1CCCN1C(/C=C/c1ccccc1)=C(C)C
InChIInChI=1S/C18H25NO/c1-15(2)18(12-11-16-8-5-4-6-9-16)19-13-7-10-17(19)14-20-3/h4-6,8-9,11-12,17H,7,10,13-14H2,1-3H3/b12-11+/t17-/m0/s1
InChIKeyWDHCFNCOHVBRCQ-FLVLSHQESA-N
MW271.40 g/mol
LogP4.10
Rot. Bonds5

About (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine

(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine (PubChem CID 11000172) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine
PubChem CID11000172
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine
SMILESCOC[C@@H]1CCCN1C(/C=C/c1ccccc1)=C(C)C
InChIInChI=1S/C18H25NO/c1-15(2)18(12-11-16-8-5-4-6-9-16)19-13-7-10-17(19)14-20-3/h4-6,8-9,11-12,17H,7,10,13-14H2,1-3H3/b12-11+/t17-/m0/s1
InChIKeyWDHCFNCOHVBRCQ-FLVLSHQESA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 12714099
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide
CID 72976116
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
CID 97062773
(4S)-3-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72841991
1-[2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
CID 71917448
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine (CID 11000172) is (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine is COC[C@@H]1CCCN1C(/C=C/c1ccccc1)=C(C)C.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine?
The InChIKey is WDHCFNCOHVBRCQ-FLVLSHQESA-N. The full InChI is InChI=1S/C18H25NO/c1-15(2)18(12-11-16-8-5-4-6-9-16)19-13-7-10-17(19)14-20-3/h4-6,8-9,11-12,17H,7,10,13-14H2,1-3H3/b12-11+/t17-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine?
(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine has a molecular weight of 271.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine is sourced from PubChem (CID 11000172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).