methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate

C14H16FNO3 — CID 62065809

IUPACmethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NCC1CCC=CO1
InChIInChI=1S/C14H16FNO3/c1-18-14(17)12-8-10(15)5-6-13(12)16-9-11-4-2-3-7-19-11/h3,5-8,11,16H,2,4,9H2,1H3
InChIKeyIWCRFTUJKHFAAS-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate

methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate (PubChem CID 62065809) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
PubChem CID62065809
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namemethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NCC1CCC=CO1
InChIInChI=1S/C14H16FNO3/c1-18-14(17)12-8-10(15)5-6-13(12)16-9-11-4-2-3-7-19-11/h3,5-8,11,16H,2,4,9H2,1H3
InChIKeyIWCRFTUJKHFAAS-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate
CID 55030210
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-difluoroaniline
CID 62066136
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-4-fluorophenyl]carbamate
CID 107240750
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
CID 62066694
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
CID 64580738
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-[(5-chlorofuran-2-yl)methylamino]-5-fluorobenzoate
CID 60780928
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate (CID 62065809) is methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NCC1CCC=CO1.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate?
The InChIKey is IWCRFTUJKHFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-18-14(17)12-8-10(15)5-6-13(12)16-9-11-4-2-3-7-19-11/h3,5-8,11,16H,2,4,9H2,1H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate?
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate has a molecular weight of 265.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate is sourced from PubChem (CID 62065809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).