ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate

C13H19NO2 — CID 132820559

IUPACethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
SMILESC#CC[C@@H](C(=O)OCC)N(CC=C)CC=C
InChIInChI=1S/C13H19NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h1,6-7,12H,2-3,8-11H2,4H3/t12-/m0/s1
InChIKeyQDBMDDTYYRFTML-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.62
Rot. Bonds8

About ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate

ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate (PubChem CID 132820559) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
PubChem CID132820559
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
SMILESC#CC[C@@H](C(=O)OCC)N(CC=C)CC=C
InChIInChI=1S/C13H19NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h1,6-7,12H,2-3,8-11H2,4H3/t12-/m0/s1
InChIKeyQDBMDDTYYRFTML-LBPRGKRZSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate?
The IUPAC name of ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate (CID 132820559) is ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate.
What is the SMILES notation for ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate?
The canonical SMILES for ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate is C#CC[C@@H](C(=O)OCC)N(CC=C)CC=C.
What is the InChIKey of ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate?
The InChIKey is QDBMDDTYYRFTML-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-9-12(13(15)16-8-4)14(10-6-2)11-7-3/h1,6-7,12H,2-3,8-11H2,4H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate?
ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate has a molecular weight of 221.30 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate is sourced from PubChem (CID 132820559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).