tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate

C16H25NO4 — CID 58907305

IUPACtert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC(=O)[C@@H]2COC3CCCCC3[C@H]12
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(19)13-12-9-6-4-5-7-11(9)20-8-10(12)14(18)17-13/h9-13H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11?,12+,13+/m1/s1
InChIKeyMKHGGBRCZHSOBI-LSBUWSJDSA-N
MW295.38 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate

tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate (PubChem CID 58907305) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
PubChem CID58907305
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC(=O)[C@@H]2COC3CCCCC3[C@H]12
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(19)13-12-9-6-4-5-7-11(9)20-8-10(12)14(18)17-13/h9-13H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11?,12+,13+/m1/s1
InChIKeyMKHGGBRCZHSOBI-LSBUWSJDSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate (CID 58907305) is tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)[C@H]1NC(=O)[C@@H]2COC3CCCCC3[C@H]12.
What is the InChIKey of tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate?
The InChIKey is MKHGGBRCZHSOBI-LSBUWSJDSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-15(19)13-12-9-6-4-5-7-11(9)20-8-10(12)14(18)17-13/h9-13H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11?,12+,13+/m1/s1.
What are the key properties of tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate?
tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 58907305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).