(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C15H25NO — CID 639909

IUPAC(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCN1CC2=C(CC[C@H](C(C)(C)C)C2)C1=O
InChIInChI=1S/C15H25NO/c1-5-8-16-10-11-9-12(15(2,3)4)6-7-13(11)14(16)17/h12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyXPAKTKAWZNFEON-LBPRGKRZSA-N
MW235.37 g/mol
LogP3.38
Rot. Bonds2

About (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 639909) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID639909
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCN1CC2=C(CC[C@H](C(C)(C)C)C2)C1=O
InChIInChI=1S/C15H25NO/c1-5-8-16-10-11-9-12(15(2,3)4)6-7-13(11)14(16)17/h12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyXPAKTKAWZNFEON-LBPRGKRZSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 639909) is (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is CCCN1CC2=C(CC[C@H](C(C)(C)C)C2)C1=O.
What is the InChIKey of (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is XPAKTKAWZNFEON-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-8-16-10-11-9-12(15(2,3)4)6-7-13(11)14(16)17/h12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-2-propyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 639909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).