oxan-2-ylmethyl 3-aminobut-2-enoate

C10H17NO3 — CID 67941955

IUPACoxan-2-ylmethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCC1CCCCO1
InChIInChI=1S/C10H17NO3/c1-8(11)6-10(12)14-7-9-4-2-3-5-13-9/h6,9H,2-5,7,11H2,1H3
InChIKeyLGPBWDGNWLDWNO-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.96
Rot. Bonds3

About oxan-2-ylmethyl 3-aminobut-2-enoate

oxan-2-ylmethyl 3-aminobut-2-enoate (PubChem CID 67941955) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-aminobut-2-enoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-aminobut-2-enoate
PubChem CID67941955
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameoxan-2-ylmethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCC1CCCCO1
InChIInChI=1S/C10H17NO3/c1-8(11)6-10(12)14-7-9-4-2-3-5-13-9/h6,9H,2-5,7,11H2,1H3
InChIKeyLGPBWDGNWLDWNO-UHFFFAOYSA-N
XLogP0.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.96
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

oxan-2-ylmethyl (4E)-hexa-2,4-dienoate
CID 78788988
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
CID 71861239
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
3-(oxan-2-ylmethoxy)propanamide
CID 22444989

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-aminobut-2-enoate?
The IUPAC name of oxan-2-ylmethyl 3-aminobut-2-enoate (CID 67941955) is oxan-2-ylmethyl 3-aminobut-2-enoate.
What is the SMILES notation for oxan-2-ylmethyl 3-aminobut-2-enoate?
The canonical SMILES for oxan-2-ylmethyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 3-aminobut-2-enoate?
The InChIKey is LGPBWDGNWLDWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(11)6-10(12)14-7-9-4-2-3-5-13-9/h6,9H,2-5,7,11H2,1H3.
What are the key properties of oxan-2-ylmethyl 3-aminobut-2-enoate?
oxan-2-ylmethyl 3-aminobut-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-aminobut-2-enoate is sourced from PubChem (CID 67941955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).