(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

C9H13NO3 — CID 70331140

IUPAC(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN1C[C@@H]2C(=O)CC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C9H13NO3/c1-10-4-6-5(2-3-7(6)11)8(10)9(12)13/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m0/s1
InChIKeyLGONUSCZRZKVDQ-HAFWLYHUSA-N
MW183.21 g/mol
LogP-0.02
Rot. Bonds1

About (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 70331140) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID70331140
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN1C[C@@H]2C(=O)CC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C9H13NO3/c1-10-4-6-5(2-3-7(6)11)8(10)9(12)13/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m0/s1
InChIKeyLGONUSCZRZKVDQ-HAFWLYHUSA-N
XLogP-0.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 70331140) is (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CN1C[C@@H]2C(=O)CC[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is LGONUSCZRZKVDQ-HAFWLYHUSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-4-6-5(2-3-7(6)11)8(10)9(12)13/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-methyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 70331140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).