propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate

C16H26N2O2 — CID 91335155

IUPACpropyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCCCOC(=O)N1CC(C2=CCCC=C2)C(N(C)C)C1
InChIInChI=1S/C16H26N2O2/c1-4-10-20-16(19)18-11-14(15(12-18)17(2)3)13-8-6-5-7-9-13/h6,8-9,14-15H,4-5,7,10-12H2,1-3H3
InChIKeyJKQXGDZJBUCIJL-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.67
Rot. Bonds4

About propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate

propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate (PubChem CID 91335155) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate
PubChem CID91335155
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namepropyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCCCOC(=O)N1CC(C2=CCCC=C2)C(N(C)C)C1
InChIInChI=1S/C16H26N2O2/c1-4-10-20-16(19)18-11-14(15(12-18)17(2)3)13-8-6-5-7-9-13/h6,8-9,14-15H,4-5,7,10-12H2,1-3H3
InChIKeyJKQXGDZJBUCIJL-UHFFFAOYSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate (CID 91335155) is propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate is CCCOC(=O)N1CC(C2=CCCC=C2)C(N(C)C)C1.
What is the InChIKey of propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate?
The InChIKey is JKQXGDZJBUCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-10-20-16(19)18-11-14(15(12-18)17(2)3)13-8-6-5-7-9-13/h6,8-9,14-15H,4-5,7,10-12H2,1-3H3.
What are the key properties of propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate?
propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91335155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).