methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate

C13H16FNO3 — CID 43684495

IUPACmethyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)10-2-3-11(14)12(6-10)15-7-9-4-5-18-8-9/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyFBPOODVOCQHHHG-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate

methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate (PubChem CID 43684495) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
PubChem CID43684495
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C13H16FNO3/c1-17-13(16)10-2-3-11(14)12(6-10)15-7-9-4-5-18-8-9/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyFBPOODVOCQHHHG-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
N,N,4-trimethyl-3-(oxolan-3-ylmethylamino)benzamide
CID 43695009
methyl 3-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 86922278
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
3-methyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43706987
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate (CID 43684495) is methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate is COC(=O)c1ccc(F)c(NCC2CCOC2)c1.
What is the InChIKey of methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate?
The InChIKey is FBPOODVOCQHHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-13(16)10-2-3-11(14)12(6-10)15-7-9-4-5-18-8-9/h2-3,6,9,15H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate?
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate has a molecular weight of 253.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate is sourced from PubChem (CID 43684495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).