(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C13H21NO4 — CID 25324785

IUPAC(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+
InChIKeyQGUILIYSENMTGT-PBINXNQUSA-N
MW255.31 g/mol
LogP1.96
Rot. Bonds1

About (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 25324785) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID25324785
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+
InChIKeyQGUILIYSENMTGT-PBINXNQUSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 25324785) is (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is QGUILIYSENMTGT-PBINXNQUSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+.
What are the key properties of (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 25324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).