(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

C14H17NO2 — CID 162406866

IUPAC(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)(C)[C@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-10-8-6-4-5-7-9(8)17-13(10)15-12(11)16/h4-7,10-11,13H,1-3H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyYUPXMRVDSZGKFE-LOWVWBTDSA-N
MW231.29 g/mol
LogP2.28
Rot. Bonds

About (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (PubChem CID 162406866) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.

Molecular Properties

Compound Name(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
PubChem CID162406866
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)(C)[C@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-10-8-6-4-5-7-9(8)17-13(10)15-12(11)16/h4-7,10-11,13H,1-3H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyYUPXMRVDSZGKFE-LOWVWBTDSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
CID 102098530
(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
CID 162410241
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
1-methyl-2a,7b-dihydro-1H-cyclobuta[b][1]benzofuran-2-one
CID 11194617
(1R,2S,7R,10R)-9,9-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-13,15,17-triene-3,5-dione
CID 99796567
1-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)ethanone
CID 130027655
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(2S,3R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
CID 134958179
4-propan-2-yl-4H-1,2-benzoxazin-3-one
CID 70062393
4-tert-butyl-3,4-dihydro-1H-quinazolin-2-one
CID 90275263
(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
CID 12969897

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The IUPAC name of (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (CID 162406866) is (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.
What is the SMILES notation for (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The canonical SMILES for (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is CC(C)(C)[C@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21.
What is the InChIKey of (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The InChIKey is YUPXMRVDSZGKFE-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)11-10-8-6-4-5-7-9(8)17-13(10)15-12(11)16/h4-7,10-11,13H,1-3H3,(H,15,16)/t10-,11+,13-/m0/s1.
What are the key properties of (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one has a molecular weight of 231.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is sourced from PubChem (CID 162406866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).