4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid

C13H22N2O5 — CID 103159865

IUPAC4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)N1CC2CCC(O)C2C1)CC(=O)O
InChIInChI=1S/C13H22N2O5/c1-20-9(4-12(17)18)5-14-13(19)15-6-8-2-3-11(16)10(8)7-15/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyKDGWZFADKZTEPD-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.11
Rot. Bonds5

About 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid

4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid (PubChem CID 103159865) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid
PubChem CID103159865
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)N1CC2CCC(O)C2C1)CC(=O)O
InChIInChI=1S/C13H22N2O5/c1-20-9(4-12(17)18)5-14-13(19)15-6-8-2-3-11(16)10(8)7-15/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyKDGWZFADKZTEPD-UHFFFAOYSA-N
XLogP-0.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid (CID 103159865) is 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)N1CC2CCC(O)C2C1)CC(=O)O.
What is the InChIKey of 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid?
The InChIKey is KDGWZFADKZTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-20-9(4-12(17)18)5-14-13(19)15-6-8-2-3-11(16)10(8)7-15/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid?
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103159865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).