methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate

C9H15NO3 — CID 103268104

IUPACmethyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1(CO)CCC1
InChIInChI=1S/C9H15NO3/c1-13-8(12)3-6-10-9(7-11)4-2-5-9/h3,6,10-11H,2,4-5,7H2,1H3/b6-3+
InChIKeyYYIWWTSAKSMSIS-ZZXKWVIFSA-N
MW185.22 g/mol
LogP0.18
Rot. Bonds4

About methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate

methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate (PubChem CID 103268104) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate
PubChem CID103268104
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1(CO)CCC1
InChIInChI=1S/C9H15NO3/c1-13-8(12)3-6-10-9(7-11)4-2-5-9/h3,6,10-11H,2,4-5,7H2,1H3/b6-3+
InChIKeyYYIWWTSAKSMSIS-ZZXKWVIFSA-N
XLogP0.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate (CID 103268104) is methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate is COC(=O)/C=C/NC1(CO)CCC1.
What is the InChIKey of methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate?
The InChIKey is YYIWWTSAKSMSIS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H15NO3/c1-13-8(12)3-6-10-9(7-11)4-2-5-9/h3,6,10-11H,2,4-5,7H2,1H3/b6-3+.
What are the key properties of methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate?
methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[1-(hydroxymethyl)cyclobutyl]amino]prop-2-enoate is sourced from PubChem (CID 103268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).