ethyl (Z,5R)-3-amino-5-methyloct-2-enoate

C11H21NO2 — CID 56839612

IUPACethyl (Z,5R)-3-amino-5-methyloct-2-enoate
SMILESCCC[C@@H](C)C/C(N)=C/C(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h8-9H,4-7,12H2,1-3H3/b10-8-/t9-/m1/s1
InChIKeyMHXWVIXEDGYISC-URLRMUCDSA-N
MW199.29 g/mol
LogP2.22
Rot. Bonds6

About ethyl (Z,5R)-3-amino-5-methyloct-2-enoate

ethyl (Z,5R)-3-amino-5-methyloct-2-enoate (PubChem CID 56839612) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl (Z,5R)-3-amino-5-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (Z,5R)-3-amino-5-methyloct-2-enoate
PubChem CID56839612
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl (Z,5R)-3-amino-5-methyloct-2-enoate
SMILESCCC[C@@H](C)C/C(N)=C/C(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h8-9H,4-7,12H2,1-3H3/b10-8-/t9-/m1/s1
InChIKeyMHXWVIXEDGYISC-URLRMUCDSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.22
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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Related Compounds

ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
ethyl 3,5,7,10-tetramethylundeca-2,4-dienoate
CID 54282549
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-4-(methoxymethoxy)-3-propylhept-2-enoate
CID 5364264
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
CID 88796370

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,5R)-3-amino-5-methyloct-2-enoate?
The IUPAC name of ethyl (Z,5R)-3-amino-5-methyloct-2-enoate (CID 56839612) is ethyl (Z,5R)-3-amino-5-methyloct-2-enoate.
What is the SMILES notation for ethyl (Z,5R)-3-amino-5-methyloct-2-enoate?
The canonical SMILES for ethyl (Z,5R)-3-amino-5-methyloct-2-enoate is CCC[C@@H](C)C/C(N)=C/C(=O)OCC.
What is the InChIKey of ethyl (Z,5R)-3-amino-5-methyloct-2-enoate?
The InChIKey is MHXWVIXEDGYISC-URLRMUCDSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h8-9H,4-7,12H2,1-3H3/b10-8-/t9-/m1/s1.
What are the key properties of ethyl (Z,5R)-3-amino-5-methyloct-2-enoate?
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate has a molecular weight of 199.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,5R)-3-amino-5-methyloct-2-enoate is sourced from PubChem (CID 56839612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).