methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate

C9H15NO3 — CID 123363006

IUPACmethyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=CCN[C@@H]1CCOC1
InChIInChI=1S/C9H15NO3/c1-12-9(11)3-2-5-10-8-4-6-13-7-8/h2-3,8,10H,4-7H2,1H3/t8-/m1/s1
InChIKeyXHIXSHKQDWKDFN-MRVPVSSYSA-N
MW185.22 g/mol
LogP0.09
Rot. Bonds4

About methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate

methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate (PubChem CID 123363006) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
PubChem CID123363006
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=CCN[C@@H]1CCOC1
InChIInChI=1S/C9H15NO3/c1-12-9(11)3-2-5-10-8-4-6-13-7-8/h2-3,8,10H,4-7H2,1H3/t8-/m1/s1
InChIKeyXHIXSHKQDWKDFN-MRVPVSSYSA-N
XLogP0.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.09
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate?
The IUPAC name of methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate (CID 123363006) is methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate is COC(=O)C=CCN[C@@H]1CCOC1.
What is the InChIKey of methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate?
The InChIKey is XHIXSHKQDWKDFN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-12-9(11)3-2-5-10-8-4-6-13-7-8/h2-3,8,10H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate?
methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate is sourced from PubChem (CID 123363006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).