ethyl (Z)-3-(propylamino)but-2-enoate

C9H17NO2 — CID 12502821

IUPACethyl (Z)-3-(propylamino)but-2-enoate
SMILESCCCN/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h7,10H,4-6H2,1-3H3/b8-7-
InChIKeyPAZDNVYVODMRHV-FPLPWBNLSA-N
MW171.24 g/mol
LogP1.45
Rot. Bonds5

About ethyl (Z)-3-(propylamino)but-2-enoate

ethyl (Z)-3-(propylamino)but-2-enoate (PubChem CID 12502821) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (Z)-3-(propylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(propylamino)but-2-enoate
PubChem CID12502821
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (Z)-3-(propylamino)but-2-enoate
SMILESCCCN/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h7,10H,4-6H2,1-3H3/b8-7-
InChIKeyPAZDNVYVODMRHV-FPLPWBNLSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 ethyl (Z)-3-(propylamino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(propylamino)but-2-enoate (CID 12502821) is ethyl (Z)-3-(propylamino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(propylamino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(propylamino)but-2-enoate is CCCN/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(propylamino)but-2-enoate?
The InChIKey is PAZDNVYVODMRHV-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h7,10H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (Z)-3-(propylamino)but-2-enoate?
ethyl (Z)-3-(propylamino)but-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(propylamino)but-2-enoate is sourced from PubChem (CID 12502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).