(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid

C9H14N2O3 — CID 68573634

IUPAC(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESNC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)7-4-5-2-1-3-6(5)11(7)9(13)14/h5-7H,1-4H2,(H2,10,12)(H,13,14)/t5-,6-,7-/m0/s1
InChIKeyIOUMRQAVGIDMHF-ACZMJKKPSA-N
MW198.22 g/mol
LogP0.39
Rot. Bonds1

About (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid

(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid (PubChem CID 68573634) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
PubChem CID68573634
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESNC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)7-4-5-2-1-3-6(5)11(7)9(13)14/h5-7H,1-4H2,(H2,10,12)(H,13,14)/t5-,6-,7-/m0/s1
InChIKeyIOUMRQAVGIDMHF-ACZMJKKPSA-N
XLogP0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The IUPAC name of (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid (CID 68573634) is (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The canonical SMILES for (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid is NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)O.
What is the InChIKey of (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The InChIKey is IOUMRQAVGIDMHF-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H14N2O3/c10-8(12)7-4-5-2-1-3-6(5)11(7)9(13)14/h5-7H,1-4H2,(H2,10,12)(H,13,14)/t5-,6-,7-/m0/s1.
What are the key properties of (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 68573634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).