tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C13H22O2 — CID 58855747

IUPACtert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12(14)11-8-7-9-5-4-6-10(9)11/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyIZTNVMMZBOFRGL-DCAQKATOSA-N
MW210.32 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 58855747) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID58855747
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12(14)11-8-7-9-5-4-6-10(9)11/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyIZTNVMMZBOFRGL-DCAQKATOSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-cyclopentylpiperidine-4-carboxylate
CID 178194440
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
tert-butyl (3R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 124564917
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]piperidine-1-carboxylate
CID 135344448
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate
CID 163458051
tert-butyl (3R,3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;oxalic acid
CID 133108994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 58855747) is tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is IZTNVMMZBOFRGL-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)15-12(14)11-8-7-9-5-4-6-10(9)11/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 58855747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).