methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate

C13H16FNO3 — CID 107690278

IUPACmethyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(O)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-18-13(17)12(15-7-8-2-3-8)9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,2-3,7H2,1H3
InChIKeyCUZTXMKBMZJPSL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate

methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate (PubChem CID 107690278) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
PubChem CID107690278
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(O)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-18-13(17)12(15-7-8-2-3-8)9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,2-3,7H2,1H3
InChIKeyCUZTXMKBMZJPSL-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate (CID 107690278) is methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate is COC(=O)C(NCC1CC1)c1ccc(O)c(F)c1.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate?
The InChIKey is CUZTXMKBMZJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-13(17)12(15-7-8-2-3-8)9-4-5-11(16)10(14)6-9/h4-6,8,12,15-16H,2-3,7H2,1H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate?
methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate has a molecular weight of 253.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate is sourced from PubChem (CID 107690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).