ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate

C8H16N2O2 — CID 88796370

IUPACethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)NC(C)C
InChIInChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)10-6(2)3/h5-6,10H,4,9H2,1-3H3/b7-5+
InChIKeyPVBXRBWINLBFLV-FNORWQNLSA-N
MW172.23 g/mol
LogP0.35
Rot. Bonds4

About ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate

ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate (PubChem CID 88796370) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
PubChem CID88796370
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)NC(C)C
InChIInChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)10-6(2)3/h5-6,10H,4,9H2,1-3H3/b7-5+
InChIKeyPVBXRBWINLBFLV-FNORWQNLSA-N
XLogP0.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
CID 6054436
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate (CID 88796370) is ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate is CCOC(=O)/C=C(\N)NC(C)C.
What is the InChIKey of ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate?
The InChIKey is PVBXRBWINLBFLV-FNORWQNLSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)10-6(2)3/h5-6,10H,4,9H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate?
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate has a molecular weight of 172.23 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate is sourced from PubChem (CID 88796370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).