tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate

C13H24N2O2 — CID 22871748

IUPACtert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H]2CNCC12
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10?,11?/m1/s1
InChIKeyXMYGQAXKEOMNDO-KPPDAEKUSA-N
MW240.35 g/mol
LogP1.90
Rot. Bonds1

About tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate

tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate (PubChem CID 22871748) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
PubChem CID22871748
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H]2CNCC12
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10?,11?/m1/s1
InChIKeyXMYGQAXKEOMNDO-KPPDAEKUSA-N
XLogP1.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
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tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
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tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
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tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(2S,3R)-2-piperidin-3-ylpyrrolidin-3-yl]carbamate
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tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate (CID 22871748) is tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCC[C@@H]2CNCC12.
What is the InChIKey of tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate?
The InChIKey is XMYGQAXKEOMNDO-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10?,11?/m1/s1.
What are the key properties of tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate?
tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate has a molecular weight of 240.35 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate is sourced from PubChem (CID 22871748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).