tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate

C18H22ClNO2 — CID 141035816

IUPACtert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
SMILESC#CC(=CCN(C)CC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C18H22ClNO2/c1-6-14(15-9-7-8-10-16(15)19)11-12-20(5)13-17(21)22-18(2,3)4/h1,7-11H,12-13H2,2-5H3
InChIKeyGXXKXVPCRYWCMF-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate

tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate (PubChem CID 141035816) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
PubChem CID141035816
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Nametert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
SMILESC#CC(=CCN(C)CC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C18H22ClNO2/c1-6-14(15-9-7-8-10-16(15)19)11-12-20(5)13-17(21)22-18(2,3)4/h1,7-11H,12-13H2,2-5H3
InChIKeyGXXKXVPCRYWCMF-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate (CID 141035816) is tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate is C#CC(=CCN(C)CC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate?
The InChIKey is GXXKXVPCRYWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-6-14(15-9-7-8-10-16(15)19)11-12-20(5)13-17(21)22-18(2,3)4/h1,7-11H,12-13H2,2-5H3.
What are the key properties of tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate?
tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate has a molecular weight of 319.83 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate is sourced from PubChem (CID 141035816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).