ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate

C15H25NO3 — CID 11311676

IUPACethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
SMILESC=CCN(CC=C)[C@H](C(=O)OCC)[C@H](C)C(=O)CC
InChIInChI=1S/C15H25NO3/c1-6-10-16(11-7-2)14(15(18)19-9-4)12(5)13(17)8-3/h6-7,12,14H,1-2,8-11H2,3-5H3/t12-,14+/m1/s1
InChIKeyFNWWNZDWQUNFQN-OCCSQVGLSA-N
MW267.37 g/mol
LogP2.21
Rot. Bonds10

About ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate

ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate (PubChem CID 11311676) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
PubChem CID11311676
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
SMILESC=CCN(CC=C)[C@H](C(=O)OCC)[C@H](C)C(=O)CC
InChIInChI=1S/C15H25NO3/c1-6-10-16(11-7-2)14(15(18)19-9-4)12(5)13(17)8-3/h6-7,12,14H,1-2,8-11H2,3-5H3/t12-,14+/m1/s1
InChIKeyFNWWNZDWQUNFQN-OCCSQVGLSA-N
XLogP2.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate
CID 58816870
ethyl (2S,5S,6S)-5-methyl-4-oxo-1,6-bis(prop-2-enyl)piperidine-2-carboxylate
CID 11149770
ethyl (2R,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
CID 11219353
ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate
CID 46919280
Ethyl 3-methyl-2-(prop-2-enylamino)hexanoate
CID 62354100
Ethyl 2-[bis(prop-2-enyl)amino]-4-methylpentanoate
CID 102218408

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate?
The IUPAC name of ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate (CID 11311676) is ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate?
The canonical SMILES for ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate is C=CCN(CC=C)[C@H](C(=O)OCC)[C@H](C)C(=O)CC.
What is the InChIKey of ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate?
The InChIKey is FNWWNZDWQUNFQN-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-10-16(11-7-2)14(15(18)19-9-4)12(5)13(17)8-3/h6-7,12,14H,1-2,8-11H2,3-5H3/t12-,14+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate?
ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate has a molecular weight of 267.37 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate is sourced from PubChem (CID 11311676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).