(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine

C11H19NO — CID 11745254

IUPAC(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine
SMILESC=C(C)C(=C)N1CCC[C@H]1COC
InChIInChI=1S/C11H19NO/c1-9(2)10(3)12-7-5-6-11(12)8-13-4/h11H,1,3,5-8H2,2,4H3/t11-/m0/s1
InChIKeyBQHLQIFHXOSJTF-NSHDSACASA-N
MW181.28 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine

(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine (PubChem CID 11745254) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine
PubChem CID11745254
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine
SMILESC=C(C)C(=C)N1CCC[C@H]1COC
InChIInChI=1S/C11H19NO/c1-9(2)10(3)12-7-5-6-11(12)8-13-4/h11H,1,3,5-8H2,2,4H3/t11-/m0/s1
InChIKeyBQHLQIFHXOSJTF-NSHDSACASA-N
XLogP2.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.19
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

(4E)-4-(fluoromethylidene)-2-(methoxymethyl)-1-methylpyrrolidine
CID 176568175
(2S)-2-(methoxymethyl)-1-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 10888593
(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine
CID 10911229
(2S)-2-(methoxymethyl)-1-[(E)-pent-2-en-3-yl]pyrrolidine
CID 15372847
(2S)-1-[1-(cyclohexen-1-yl)ethenyl]-2-(methoxymethyl)pyrrolidine
CID 135085876
(4Z)-4-(fluoromethylidene)-2-(methoxymethyl)-1-methylpyrrolidine
CID 176663957
(2S)-2-(methoxymethyl)-1-methyl-5-methylidenepyrrolidine
CID 89289161
2-(Methoxymethyl)-1-prop-1-en-2-ylpyrrolidine
CID 90784137
Ethane;2-(methoxymethyl)-1-prop-1-en-2-ylpyrrolidine
CID 143542118
(2S)-2-(methoxymethyl)-1-prop-1-en-2-ylpyrrolidine
CID 143698394
2-(methoxymethyl)-1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrrolidine
CID 153334066
2-[(2-Methylpropan-2-yl)oxymethyl]-1-prop-1-en-2-ylpyrrolidine
CID 158017457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine (CID 11745254) is (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine is C=C(C)C(=C)N1CCC[C@H]1COC.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine?
The InChIKey is BQHLQIFHXOSJTF-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)10(3)12-7-5-6-11(12)8-13-4/h11H,1,3,5-8H2,2,4H3/t11-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine?
(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine has a molecular weight of 181.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine is sourced from PubChem (CID 11745254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).