tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate

C18H28N2O2 — CID 141378342

IUPACtert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCN1Cc2ccccc2C1C(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-17(2,3)15-14-10-8-7-9-13(14)11-20(15)12-19-16(21)22-18(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,19,21)
InChIKeyRPQNMBKPGJIYLC-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate

tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate (PubChem CID 141378342) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
PubChem CID141378342
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCN1Cc2ccccc2C1C(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-17(2,3)15-14-10-8-7-9-13(14)11-20(15)12-19-16(21)22-18(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,19,21)
InChIKeyRPQNMBKPGJIYLC-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
CID 146435754
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylamino)propyl]carbamate
CID 107248356
tert-butyl N-[2-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)ethyl]carbamate
CID 11185734
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate (CID 141378342) is tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCN1Cc2ccccc2C1C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate?
The InChIKey is RPQNMBKPGJIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2,3)15-14-10-8-7-9-13(14)11-20(15)12-19-16(21)22-18(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate?
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate is sourced from PubChem (CID 141378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).