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

C13H24N2O2 — CID 124709566

IUPACtert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyMAKONFGDMPDBED-GMTAPVOTSA-N
MW240.35 g/mol
LogP1.90
Rot. Bonds1

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

tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate (PubChem CID 124709566) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
PubChem CID124709566
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyMAKONFGDMPDBED-GMTAPVOTSA-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-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamic acid
CID 141220052
tert-butyl N-[3-(azetidin-3-ylamino)cyclobutyl]carbamate
CID 107239124
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexyl]carbamate
CID 170737498
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
CID 87128955
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[3-(methoxyamino)cyclopentyl]carbamate
CID 82706407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate (CID 124709566) is tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@H]2C1.
What is the InChIKey of tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate?
The InChIKey is MAKONFGDMPDBED-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h9-11,14H,4-8H2,1-3H3,(H,15,16)/t9-,10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate?
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-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-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate is sourced from PubChem (CID 124709566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).