ethyl (Z)-3-amino-4-methoxybut-2-enoate

C7H13NO3 — CID 45122131

IUPACethyl (Z)-3-amino-4-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\N)COC
InChIInChI=1S/C7H13NO3/c1-3-11-7(9)4-6(8)5-10-2/h4H,3,5,8H2,1-2H3/b6-4-
InChIKeyAQCPKKWRAYNGNT-XQRVVYSFSA-N
MW159.18 g/mol
LogP0.04
Rot. Bonds4

About ethyl (Z)-3-amino-4-methoxybut-2-enoate

ethyl (Z)-3-amino-4-methoxybut-2-enoate (PubChem CID 45122131) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl (Z)-3-amino-4-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-4-methoxybut-2-enoate
PubChem CID45122131
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl (Z)-3-amino-4-methoxybut-2-enoate
SMILESCCOC(=O)/C=C(\N)COC
InChIInChI=1S/C7H13NO3/c1-3-11-7(9)4-6(8)5-10-2/h4H,3,5,8H2,1-2H3/b6-4-
InChIKeyAQCPKKWRAYNGNT-XQRVVYSFSA-N
XLogP0.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl 3-amino-5-cyanopent-2-enoate
CID 86759162
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-amino-4-cyclopentylbut-2-enoate
CID 118440779
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-4-methoxybut-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-4-methoxybut-2-enoate (CID 45122131) is ethyl (Z)-3-amino-4-methoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-4-methoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-4-methoxybut-2-enoate is CCOC(=O)/C=C(\N)COC.
What is the InChIKey of ethyl (Z)-3-amino-4-methoxybut-2-enoate?
The InChIKey is AQCPKKWRAYNGNT-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-11-7(9)4-6(8)5-10-2/h4H,3,5,8H2,1-2H3/b6-4-.
What are the key properties of ethyl (Z)-3-amino-4-methoxybut-2-enoate?
ethyl (Z)-3-amino-4-methoxybut-2-enoate has a molecular weight of 159.18 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-4-methoxybut-2-enoate is sourced from PubChem (CID 45122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).