(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

C13H19NO5 — CID 97290576

IUPAC(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-6-7-4-8(15)5-9(7)10(14)11(16)17/h7,9-10H,4-6H2,1-3H3,(H,16,17)/t7-,9-,10+/m0/s1
InChIKeyKMDJCCBSGFKRFR-UJNFCWOMSA-N
MW269.30 g/mol
LogP1.29
Rot. Bonds1

About (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 97290576) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID97290576
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-6-7-4-8(15)5-9(7)10(14)11(16)17/h7,9-10H,4-6H2,1-3H3,(H,16,17)/t7-,9-,10+/m0/s1
InChIKeyKMDJCCBSGFKRFR-UJNFCWOMSA-N
XLogP1.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 154356929
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
CID 169448535
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 97290576) is (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KMDJCCBSGFKRFR-UJNFCWOMSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-6-7-4-8(15)5-9(7)10(14)11(16)17/h7,9-10H,4-6H2,1-3H3,(H,16,17)/t7-,9-,10+/m0/s1.
What are the key properties of (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 97290576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).