methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate

C13H15NO4 — CID 20502742

IUPACmethyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)CO)c2ccccc2)CC1
InChIInChI=1S/C13H15NO4/c1-18-12(17)13(7-8-13)14(11(16)9-15)10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3
InChIKeyBWTRDUYSVDBGHV-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.72
Rot. Bonds4

About methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate

methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate (PubChem CID 20502742) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate
PubChem CID20502742
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)CO)c2ccccc2)CC1
InChIInChI=1S/C13H15NO4/c1-18-12(17)13(7-8-13)14(11(16)9-15)10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3
InChIKeyBWTRDUYSVDBGHV-UHFFFAOYSA-N
XLogP0.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate (CID 20502742) is methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate is COC(=O)C1(N(C(=O)CO)c2ccccc2)CC1.
What is the InChIKey of methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate?
The InChIKey is BWTRDUYSVDBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-12(17)13(7-8-13)14(11(16)9-15)10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3.
What are the key properties of methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate?
methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate is sourced from PubChem (CID 20502742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).