tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate

C15H29NO2 — CID 144846085

IUPACtert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
SMILESCCCN(CC/C=C\C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO2/c1-7-11-16(13(2)3)12-9-8-10-14(17)18-15(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyPMWWQXFRUQJUJE-NTMALXAHSA-N
MW255.40 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate

tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate (PubChem CID 144846085) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
PubChem CID144846085
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
SMILESCCCN(CC/C=C\C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO2/c1-7-11-16(13(2)3)12-9-8-10-14(17)18-15(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyPMWWQXFRUQJUJE-NTMALXAHSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate?
The IUPAC name of tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate (CID 144846085) is tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate.
What is the SMILES notation for tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate?
The canonical SMILES for tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate is CCCN(CC/C=C\C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate?
The InChIKey is PMWWQXFRUQJUJE-NTMALXAHSA-N. The full InChI is InChI=1S/C15H29NO2/c1-7-11-16(13(2)3)12-9-8-10-14(17)18-15(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-.
What are the key properties of tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate?
tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate has a molecular weight of 255.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate is sourced from PubChem (CID 144846085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).