tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate

C21H30N2O3 — CID 67491446

IUPACtert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@@H]2CC(=O)CC[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O3/c1-15(16-8-6-5-7-9-16)23-13-17-12-18(24)10-11-21(17,14-23)22-19(25)26-20(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H,22,25)/t15-,17+,21-/m1/s1
InChIKeyCRVYZPOYQOTKRV-LDBYXDLTSA-N
MW358.48 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate

tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate (PubChem CID 67491446) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
PubChem CID67491446
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@@H]2CC(=O)CC[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O3/c1-15(16-8-6-5-7-9-16)23-13-17-12-18(24)10-11-21(17,14-23)22-19(25)26-20(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H,22,25)/t15-,17+,21-/m1/s1
InChIKeyCRVYZPOYQOTKRV-LDBYXDLTSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(7aS)-2-[(1R)-1-phenylethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]carbamate
CID 147841196
tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 67490881
tert-butyl N-[(3aS,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 69173797
tert-butyl N-[(1R,5R)-5-fluoro-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 67490921
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
tert-butyl N-[(3aS,6aR)-3a-fluoro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 67491116
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915
[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate
CID 146928444
tert-butyl N-[(1S)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314722
tert-butyl N-[(1S)-1-[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10065360
tert-butyl N-[(1R)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate (CID 67491446) is tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate is C[C@H](c1ccccc1)N1C[C@@H]2CC(=O)CC[C@@]2(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate?
The InChIKey is CRVYZPOYQOTKRV-LDBYXDLTSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(16-8-6-5-7-9-16)23-13-17-12-18(24)10-11-21(17,14-23)22-19(25)26-20(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H,22,25)/t15-,17+,21-/m1/s1.
What are the key properties of tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate?
tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate is sourced from PubChem (CID 67491446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).