2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid

C11H17NO5 — CID 123450440

IUPAC2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid
SMILESC=CC1CC(C(NC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C11H17NO5/c1-3-8-6-7(4-5-17-8)9(10(13)14)12-11(15)16-2/h3,7-9H,1,4-6H2,2H3,(H,12,15)(H,13,14)
InChIKeyDQRVDOTYUGCFKU-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.78
Rot. Bonds4

About 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid

2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid (PubChem CID 123450440) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid
PubChem CID123450440
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid
SMILESC=CC1CC(C(NC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C11H17NO5/c1-3-8-6-7(4-5-17-8)9(10(13)14)12-11(15)16-2/h3,7-9H,1,4-6H2,2H3,(H,12,15)(H,13,14)
InChIKeyDQRVDOTYUGCFKU-UHFFFAOYSA-N
XLogP0.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid?
The IUPAC name of 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid (CID 123450440) is 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid is C=CC1CC(C(NC(=O)OC)C(=O)O)CCO1.
What is the InChIKey of 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid?
The InChIKey is DQRVDOTYUGCFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-8-6-7(4-5-17-8)9(10(13)14)12-11(15)16-2/h3,7-9H,1,4-6H2,2H3,(H,12,15)(H,13,14).
What are the key properties of 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid?
2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid has a molecular weight of 243.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid is sourced from PubChem (CID 123450440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).