methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate

C14H20F2N2O3 — CID 106149029

IUPACmethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NCC(C)(O)CN(C)C)c(F)c1F
InChIInChI=1S/C14H20F2N2O3/c1-14(20,8-18(2)3)7-17-10-6-5-9(13(19)21-4)11(15)12(10)16/h5-6,17,20H,7-8H2,1-4H3
InChIKeyCQXPWALWCHOPPX-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.48
Rot. Bonds6

About methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate

methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate (PubChem CID 106149029) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
PubChem CID106149029
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namemethyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NCC(C)(O)CN(C)C)c(F)c1F
InChIInChI=1S/C14H20F2N2O3/c1-14(20,8-18(2)3)7-17-10-6-5-9(13(19)21-4)11(15)12(10)16/h5-6,17,20H,7-8H2,1-4H3
InChIKeyCQXPWALWCHOPPX-UHFFFAOYSA-N
XLogP1.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate (CID 106149029) is methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate is COC(=O)c1ccc(NCC(C)(O)CN(C)C)c(F)c1F.
What is the InChIKey of methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate?
The InChIKey is CQXPWALWCHOPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-14(20,8-18(2)3)7-17-10-6-5-9(13(19)21-4)11(15)12(10)16/h5-6,17,20H,7-8H2,1-4H3.
What are the key properties of methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate?
methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate has a molecular weight of 302.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate is sourced from PubChem (CID 106149029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).