(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C15H21NO3 — CID 11587008

IUPAC(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N1C=CCC1)C(=O)OC2
InChIInChI=1S/C15H21NO3/c1-13(2)14(3)6-7-15(13,12(18)19-10-14)11(17)16-8-4-5-9-16/h4,8H,5-7,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyFLPCOJIPBNUZAB-GJZGRUSLSA-N
MW263.34 g/mol
LogP2.10
Rot. Bonds1

About (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 11587008) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID11587008
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N1C=CCC1)C(=O)OC2
InChIInChI=1S/C15H21NO3/c1-13(2)14(3)6-7-15(13,12(18)19-10-14)11(17)16-8-4-5-9-16/h4,8H,5-7,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyFLPCOJIPBNUZAB-GJZGRUSLSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 11587008) is (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1C=CCC1)C(=O)OC2.
What is the InChIKey of (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is FLPCOJIPBNUZAB-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-13(2)14(3)6-7-15(13,12(18)19-10-14)11(17)16-8-4-5-9-16/h4,8H,5-7,9-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(2,3-dihydropyrrole-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).