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

C12H18N2O5 — CID 71305758

IUPAC(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2NC(=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H18N2O5/c1-11(2,3)19-10(18)14-5-7-12(6-14,9(16)17)4-8(15)13-7/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t7-,12-/m1/s1
InChIKeyJNPYDFRHTSXAMF-JMCQJSRRSA-N
MW270.28 g/mol
LogP0.20
Rot. Bonds1

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

(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid (PubChem CID 71305758) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid
PubChem CID71305758
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2NC(=O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H18N2O5/c1-11(2,3)19-10(18)14-5-7-12(6-14,9(16)17)4-8(15)13-7/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t7-,12-/m1/s1
InChIKeyJNPYDFRHTSXAMF-JMCQJSRRSA-N
XLogP0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
2-O-tert-butyl 5-O-ethyl (5R)-7-oxo-2,6-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 124518587
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
CID 169181220

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid (CID 71305758) is (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2NC(=O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid?
The InChIKey is JNPYDFRHTSXAMF-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-11(2,3)19-10(18)14-5-7-12(6-14,9(16)17)4-8(15)13-7/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t7-,12-/m1/s1.
What are the key properties of (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid?
(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 71305758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).