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

C20H30N2O2 — CID 90406229

IUPACtert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CCCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-20-12-8-7-11-17(20)14-22(15-20)13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,23)/t17-,20+/m1/s1
InChIKeyLSOGXLHRISNUTO-XLIONFOSSA-N
MW330.47 g/mol
LogP3.96
Rot. Bonds3

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

tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate (PubChem CID 90406229) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
PubChem CID90406229
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CCCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-20-12-8-7-11-17(20)14-22(15-20)13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,23)/t17-,20+/m1/s1
InChIKeyLSOGXLHRISNUTO-XLIONFOSSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)carbamic acid
CID 126511178
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl N-[1-[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropyl]carbamate
CID 15895249
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
tert-butyl N-(7-benzyl-2-oxa-7-azaspiro[3.4]octan-5-yl)carbamate
CID 86691374
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
CID 67490817
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate (CID 90406229) is tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate is CC(C)(C)OC(=O)N[C@]12CCCC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The InChIKey is LSOGXLHRISNUTO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-20-12-8-7-11-17(20)14-22(15-20)13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,23)/t17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate has a molecular weight of 330.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate is sourced from PubChem (CID 90406229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).