[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate

C19H19FN2O2 — CID 58726998

IUPAC[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate
SMILESCC(C)(COC(=O)c1ccccc1F)NC1=NCc2ccccc21
InChIInChI=1S/C19H19FN2O2/c1-19(2,12-24-18(23)15-9-5-6-10-16(15)20)22-17-14-8-4-3-7-13(14)11-21-17/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyBDYKSPAJTIDPBQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.31
Rot. Bonds4

About [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate

[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate (PubChem CID 58726998) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate
PubChem CID58726998
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate
SMILESCC(C)(COC(=O)c1ccccc1F)NC1=NCc2ccccc21
InChIInChI=1S/C19H19FN2O2/c1-19(2,12-24-18(23)15-9-5-6-10-16(15)20)22-17-14-8-4-3-7-13(14)11-21-17/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyBDYKSPAJTIDPBQ-UHFFFAOYSA-N
XLogP3.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate
CID 58726889
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
CID 70857125
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
methyl 2-(3H-isoindol-1-ylamino)propanoate chloride
CID 21203171
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511316
ethyl 2,3-difluorobenzoate
CID 2761174
3-methoxypropyl 2-fluorobenzoate
CID 63297243
tridec-2-ynyl 2-fluorobenzoate
CID 530975
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
tridecyl 2-fluorobenzoate
CID 579690

Frequently Asked Questions

What is the IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate?
The IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate (CID 58726998) is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate?
The canonical SMILES for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate is CC(C)(COC(=O)c1ccccc1F)NC1=NCc2ccccc21.
What is the InChIKey of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate?
The InChIKey is BDYKSPAJTIDPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-19(2,12-24-18(23)15-9-5-6-10-16(15)20)22-17-14-8-4-3-7-13(14)11-21-17/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate?
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate has a molecular weight of 326.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate is sourced from PubChem (CID 58726998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).