propyl 4-amino-2-methylpent-2-enoate

C9H17NO2 — CID 173339937

IUPACpropyl 4-amino-2-methylpent-2-enoate
SMILESCCCOC(=O)C(C)=CC(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-12-9(11)7(2)6-8(3)10/h6,8H,4-5,10H2,1-3H3
InChIKeyKZYXRRFZPDRJQT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds4

About propyl 4-amino-2-methylpent-2-enoate

propyl 4-amino-2-methylpent-2-enoate (PubChem CID 173339937) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propyl 4-amino-2-methylpent-2-enoate.

Molecular Properties

Compound Namepropyl 4-amino-2-methylpent-2-enoate
PubChem CID173339937
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropyl 4-amino-2-methylpent-2-enoate
SMILESCCCOC(=O)C(C)=CC(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-12-9(11)7(2)6-8(3)10/h6,8H,4-5,10H2,1-3H3
InChIKeyKZYXRRFZPDRJQT-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
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

prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 2-methyl-3-propan-2-yloxysilylprop-2-enoate
CID 174982118
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
propyl (E)-2-methylhept-2-enoate
CID 13122849
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
dodecyl 4,6-dihydroxy-2-methylhept-2-enoate
CID 123467670
propyl 2-methyltridec-2-enoate
CID 174821186

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-2-methylpent-2-enoate?
The IUPAC name of propyl 4-amino-2-methylpent-2-enoate (CID 173339937) is propyl 4-amino-2-methylpent-2-enoate.
What is the SMILES notation for propyl 4-amino-2-methylpent-2-enoate?
The canonical SMILES for propyl 4-amino-2-methylpent-2-enoate is CCCOC(=O)C(C)=CC(C)N.
What is the InChIKey of propyl 4-amino-2-methylpent-2-enoate?
The InChIKey is KZYXRRFZPDRJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-12-9(11)7(2)6-8(3)10/h6,8H,4-5,10H2,1-3H3.
What are the key properties of propyl 4-amino-2-methylpent-2-enoate?
propyl 4-amino-2-methylpent-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-amino-2-methylpent-2-enoate is sourced from PubChem (CID 173339937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).