methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate

C10H17NO3 — CID 155122711

IUPACmethyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate
SMILESC=C(CC)N(C)/C(C(=O)OC)=C(\C)O
InChIInChI=1S/C10H17NO3/c1-6-7(2)11(4)9(8(3)12)10(13)14-5/h12H,2,6H2,1,3-5H3/b9-8+
InChIKeyMVPNPCUJQYKXAY-CMDGGOBGSA-N
MW199.25 g/mol
LogP1.80
Rot. Bonds4

About methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate

methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate (PubChem CID 155122711) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate
PubChem CID155122711
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate
SMILESC=C(CC)N(C)/C(C(=O)OC)=C(\C)O
InChIInChI=1S/C10H17NO3/c1-6-7(2)11(4)9(8(3)12)10(13)14-5/h12H,2,6H2,1,3-5H3/b9-8+
InChIKeyMVPNPCUJQYKXAY-CMDGGOBGSA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
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methyl 2-hydroxy(113C)prop-2-enoate
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N-(1-fluoroethenyl)-N-methylbut-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate (CID 155122711) is methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate is C=C(CC)N(C)/C(C(=O)OC)=C(\C)O.
What is the InChIKey of methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate?
The InChIKey is MVPNPCUJQYKXAY-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-7(2)11(4)9(8(3)12)10(13)14-5/h12H,2,6H2,1,3-5H3/b9-8+.
What are the key properties of methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate?
methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[but-1-en-2-yl(methyl)amino]-3-hydroxybut-2-enoate is sourced from PubChem (CID 155122711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).