(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C21H38N2 — CID 166767209

IUPAC(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)[C@@H]1C[C@@]2(CN3C[C@H]4CCC[C@H]4C3)CC2N1C(C)(C)C
InChIInChI=1S/C21H38N2/c1-19(2,3)17-10-21(11-18(21)23(17)20(4,5)6)14-22-12-15-8-7-9-16(15)13-22/h15-18H,7-14H2,1-6H3/t15-,16+,17-,18?,21-/m0/s1
InChIKeyFTVLCXVZXYBMFA-GCRAJQQTSA-N
MW318.55 g/mol
LogP4.40
Rot. Bonds2

About (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 166767209) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID166767209
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)[C@@H]1C[C@@]2(CN3C[C@H]4CCC[C@H]4C3)CC2N1C(C)(C)C
InChIInChI=1S/C21H38N2/c1-19(2,3)17-10-21(11-18(21)23(17)20(4,5)6)14-22-12-15-8-7-9-16(15)13-22/h15-18H,7-14H2,1-6H3/t15-,16+,17-,18?,21-/m0/s1
InChIKeyFTVLCXVZXYBMFA-GCRAJQQTSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 166767209) is (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(C)(C)[C@@H]1C[C@@]2(CN3C[C@H]4CCC[C@H]4C3)CC2N1C(C)(C)C.
What is the InChIKey of (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is FTVLCXVZXYBMFA-GCRAJQQTSA-N. The full InChI is InChI=1S/C21H38N2/c1-19(2,3)17-10-21(11-18(21)23(17)20(4,5)6)14-22-12-15-8-7-9-16(15)13-22/h15-18H,7-14H2,1-6H3/t15-,16+,17-,18?,21-/m0/s1.
What are the key properties of (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 318.55 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[[(3S,5R)-2,3-ditert-butyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 166767209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).