tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate

C17H24F2N2O2 — CID 107255096

IUPACtert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)C(F)F
InChIInChI=1S/C17H24F2N2O2/c1-11(15(18)19)20-8-12-5-6-13-9-21(10-14(13)7-12)16(22)23-17(2,3)4/h5-7,11,15,20H,8-10H2,1-4H3
InChIKeyMWUJGHNPIOZHLD-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 107255096) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID107255096
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)C(F)F
InChIInChI=1S/C17H24F2N2O2/c1-11(15(18)19)20-8-12-5-6-13-9-21(10-14(13)7-12)16(22)23-17(2,3)4/h5-7,11,15,20H,8-10H2,1-4H3
InChIKeyMWUJGHNPIOZHLD-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 102613535
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 156873798
tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 86817653
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 107255096) is tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate is CC(NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)C(F)F.
What is the InChIKey of tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MWUJGHNPIOZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-11(15(18)19)20-8-12-5-6-13-9-21(10-14(13)7-12)16(22)23-17(2,3)4/h5-7,11,15,20H,8-10H2,1-4H3.
What are the key properties of tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 107255096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).