tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate

C20H29NO3 — CID 56927461

IUPACtert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCC[C@@]2(Cc2ccccc2)C1O
InChIInChI=1S/C20H29NO3/c1-19(2,3)24-18(23)21-14-16-11-7-8-12-20(16,17(21)22)13-15-9-5-4-6-10-15/h4-6,9-10,16-17,22H,7-8,11-14H2,1-3H3/t16-,17?,20+/m1/s1
InChIKeyGFVNQLNKZSWXFL-ZYLKAMJESA-N
MW331.46 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate

tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate (PubChem CID 56927461) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
PubChem CID56927461
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCC[C@@]2(Cc2ccccc2)C1O
InChIInChI=1S/C20H29NO3/c1-19(2,3)24-18(23)21-14-16-11-7-8-12-20(16,17(21)22)13-15-9-5-4-6-10-15/h4-6,9-10,16-17,22H,7-8,11-14H2,1-3H3/t16-,17?,20+/m1/s1
InChIKeyGFVNQLNKZSWXFL-ZYLKAMJESA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
CID 175304795
tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 25140532
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate (CID 56927461) is tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCCC[C@@]2(Cc2ccccc2)C1O.
What is the InChIKey of tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate?
The InChIKey is GFVNQLNKZSWXFL-ZYLKAMJESA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2,3)24-18(23)21-14-16-11-7-8-12-20(16,17(21)22)13-15-9-5-4-6-10-15/h4-6,9-10,16-17,22H,7-8,11-14H2,1-3H3/t16-,17?,20+/m1/s1.
What are the key properties of tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-7a-benzyl-1-hydroxy-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 56927461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).