[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate

C11H20N2O3 — CID 68727704

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)15-10(14)16-13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyTZZUBVVRPFORLG-DTWKUNHWSA-N
MW228.29 g/mol
LogP1.15
Rot. Bonds1

About [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate (PubChem CID 68727704) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate
PubChem CID68727704
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)15-10(14)16-13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyTZZUBVVRPFORLG-DTWKUNHWSA-N
XLogP1.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
CID 69479750
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054
tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
CID 156777962
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one
CID 103019534
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
N-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
CID 74881814

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate (CID 68727704) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate?
The InChIKey is TZZUBVVRPFORLG-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)15-10(14)16-13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate has a molecular weight of 228.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl] tert-butyl carbonate is sourced from PubChem (CID 68727704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).