tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

C16H25NO3 — CID 58952066

IUPACtert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO3/c1-9-7-12-13(11(3)10(9)2)8-17(14(12)18)15(19)20-16(4,5)6/h7,10-13H,8H2,1-6H3/t10-,11+,12+,13+/m1/s1
InChIKeyNOUWVPGFTTYUBF-VOAKCMCISA-N
MW279.38 g/mol
LogP3.23
Rot. Bonds

About tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 58952066) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID58952066
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO3/c1-9-7-12-13(11(3)10(9)2)8-17(14(12)18)15(19)20-16(4,5)6/h7,10-13H,8H2,1-6H3/t10-,11+,12+,13+/m1/s1
InChIKeyNOUWVPGFTTYUBF-VOAKCMCISA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952405
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
(1S,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
tert-butyl 3-(4-bromobenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
CID 164750824
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-(3-methoxy-4-methylbenzoyl)-5-methyl-2-oxopiperidine-1-carboxylate
CID 164752505
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
CID 170166861
tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952382
tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 58952066) is tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is CC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C.
What is the InChIKey of tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is NOUWVPGFTTYUBF-VOAKCMCISA-N. The full InChI is InChI=1S/C16H25NO3/c1-9-7-12-13(11(3)10(9)2)8-17(14(12)18)15(19)20-16(4,5)6/h7,10-13H,8H2,1-6H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 58952066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).