methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate

C11H16N2O5 — CID 62026456

IUPACmethyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccc([N+](=O)[O-])o1)C(C)C
InChIInChI=1S/C11H16N2O5/c1-8(2)12(7-11(14)17-3)6-9-4-5-10(18-9)13(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyNVRLMBVEAJJNNQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate

methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate (PubChem CID 62026456) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
PubChem CID62026456
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Namemethyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccc([N+](=O)[O-])o1)C(C)C
InChIInChI=1S/C11H16N2O5/c1-8(2)12(7-11(14)17-3)6-9-4-5-10(18-9)13(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyNVRLMBVEAJJNNQ-UHFFFAOYSA-N
XLogP1.57
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate (CID 62026456) is methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate is COC(=O)CN(Cc1ccc([N+](=O)[O-])o1)C(C)C.
What is the InChIKey of methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate?
The InChIKey is NVRLMBVEAJJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-8(2)12(7-11(14)17-3)6-9-4-5-10(18-9)13(15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate?
methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate has a molecular weight of 256.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62026456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).