2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H22N2O5 — CID 102889955

IUPAC2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)N(CCO)CCO
InChIInChI=1S/C13H22N2O5/c16-6-4-14(5-7-17)13(20)15-8-9-2-1-3-10(9)11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19)
InChIKeyLILSANBVRIQQIH-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.42
Rot. Bonds5

About 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889955) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102889955
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)N(CCO)CCO
InChIInChI=1S/C13H22N2O5/c16-6-4-14(5-7-17)13(20)15-8-9-2-1-3-10(9)11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19)
InChIKeyLILSANBVRIQQIH-UHFFFAOYSA-N
XLogP-0.42
TPSA101.31 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 ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889955) is 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is LILSANBVRIQQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-6-4-14(5-7-17)13(20)15-8-9-2-1-3-10(9)11(15)12(18)19/h9-11,16-17H,1-8H2,(H,18,19).
What are the key properties of 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).