tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate

C13H19NO2 — CID 123931393

IUPACtert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate
SMILESC=CC(=C)C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO2/c1-6-10(2)11-7-8-14(9-11)12(15)16-13(3,4)5/h6-7H,1-2,8-9H2,3-5H3
InChIKeyAPYQHCBKEBCZDM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 123931393) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate
PubChem CID123931393
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate
SMILESC=CC(=C)C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO2/c1-6-10(2)11-7-8-14(9-11)12(15)16-13(3,4)5/h6-7H,1-2,8-9H2,3-5H3
InChIKeyAPYQHCBKEBCZDM-UHFFFAOYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.91
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

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate
CID 122163681
tert-butyl 2,2-dimethyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 137943158
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
1,1-Dimethylethyl 2,3,6,7-tetrahydro-4-methyl-1H-azepine-1-carboxylate
CID 90295943
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
Tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205486
tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
CID 123551943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate (CID 123931393) is tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate is C=CC(=C)C1=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is APYQHCBKEBCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-6-10(2)11-7-8-14(9-11)12(15)16-13(3,4)5/h6-7H,1-2,8-9H2,3-5H3.
What are the key properties of tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-buta-1,3-dien-2-yl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 123931393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).