3-buta-1,3-dien-2-yloxypyrrolidine

C8H13NO — CID 123866298

IUPAC3-buta-1,3-dien-2-yloxypyrrolidine
SMILESC=CC(=C)OC1CCNC1
InChIInChI=1S/C8H13NO/c1-3-7(2)10-8-4-5-9-6-8/h3,8-9H,1-2,4-6H2
InChIKeyPGPKRDSEJPVOAG-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.06
Rot. Bonds3

About 3-buta-1,3-dien-2-yloxypyrrolidine

3-buta-1,3-dien-2-yloxypyrrolidine (PubChem CID 123866298) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yloxypyrrolidine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yloxypyrrolidine
PubChem CID123866298
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-buta-1,3-dien-2-yloxypyrrolidine
SMILESC=CC(=C)OC1CCNC1
InChIInChI=1S/C8H13NO/c1-3-7(2)10-8-4-5-9-6-8/h3,8-9H,1-2,4-6H2
InChIKeyPGPKRDSEJPVOAG-UHFFFAOYSA-N
XLogP1.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(Prop-2-en-1-yloxy)pyrrolidine hydrochloride
CID 45075459
(3S)-3-(prop-2-en-1-yloxy)pyrrolidine hydrochloride
CID 132398761
(3S)-3-(prop-2-en-1-yloxy)pyrrolidine
CID 26191822
3-Fluoro-4-(prop-2-en-1-yloxy)pyrrolidine
CID 168016825
3-But-3-enoxypyrrolidine
CID 18337175
(3R)-3-(prop-2-en-1-yloxy)pyrrolidine
CID 26191819
3-(Prop-2-en-1-yloxy)pyrrolidine
CID 45075460
2-Ethenyl-5-ethyl-1,3-oxazolidine
CID 68829548
(3R,4R)-4-buta-1,3-dien-2-yloxypyrrolidin-3-ol
CID 118145883
4-Buta-1,3-dien-2-yloxypyrrolidin-3-ol
CID 123215135
3-Hexa-1,3,5-trien-3-yloxypyrrolidine
CID 123371130
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypyrrolidine
CID 156375703

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yloxypyrrolidine?
The IUPAC name of 3-buta-1,3-dien-2-yloxypyrrolidine (CID 123866298) is 3-buta-1,3-dien-2-yloxypyrrolidine.
What is the SMILES notation for 3-buta-1,3-dien-2-yloxypyrrolidine?
The canonical SMILES for 3-buta-1,3-dien-2-yloxypyrrolidine is C=CC(=C)OC1CCNC1.
What is the InChIKey of 3-buta-1,3-dien-2-yloxypyrrolidine?
The InChIKey is PGPKRDSEJPVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-7(2)10-8-4-5-9-6-8/h3,8-9H,1-2,4-6H2.
What are the key properties of 3-buta-1,3-dien-2-yloxypyrrolidine?
3-buta-1,3-dien-2-yloxypyrrolidine has a molecular weight of 139.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yloxypyrrolidine is sourced from PubChem (CID 123866298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).