tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate

C18H25NO3 — CID 90880997

IUPACtert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1C1CCOCC1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(20)19-12-14-6-4-5-7-15(14)16(19)13-8-10-21-11-9-13/h4-7,13,16H,8-12H2,1-3H3
InChIKeyFGNBGXCDCCSIID-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90880997) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID90880997
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1C1CCOCC1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(20)19-12-14-6-4-5-7-15(14)16(19)13-8-10-21-11-9-13/h4-7,13,16H,8-12H2,1-3H3
InChIKeyFGNBGXCDCCSIID-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate (CID 90880997) is tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C1C1CCOCC1.
What is the InChIKey of tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FGNBGXCDCCSIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,3)22-17(20)19-12-14-6-4-5-7-15(14)16(19)13-8-10-21-11-9-13/h4-7,13,16H,8-12H2,1-3H3.
What are the key properties of tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90880997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).