tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate

C18H34N2O3 — CID 104864593

IUPACtert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate
SMILESC=CCCOCCNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-6-7-12-22-13-10-19-15(2)14-16-9-8-11-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3
InChIKeyHRXSTSQRIIWZIW-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.35
Rot. Bonds9

About tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 104864593) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID104864593
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate
SMILESC=CCCOCCNC(C)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-6-7-12-22-13-10-19-15(2)14-16-9-8-11-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3
InChIKeyHRXSTSQRIIWZIW-UHFFFAOYSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate (CID 104864593) is tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate is C=CCCOCCNC(C)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is HRXSTSQRIIWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-6-7-12-22-13-10-19-15(2)14-16-9-8-11-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3.
What are the key properties of tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104864593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).