2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C14H23N3O4 — CID 102890012

IUPAC2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)N(CC(N)=O)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-8(2)16(7-11(15)18)14(21)17-6-9-4-3-5-10(9)12(17)13(19)20/h8-10,12H,3-7H2,1-2H3,(H2,15,18)(H,19,20)
InChIKeyRKGGACJHRGNWSZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.49
Rot. Bonds4

About 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890012) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890012
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)N(CC(N)=O)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-8(2)16(7-11(15)18)14(21)17-6-9-4-3-5-10(9)12(17)13(19)20/h8-10,12H,3-7H2,1-2H3,(H2,15,18)(H,19,20)
InChIKeyRKGGACJHRGNWSZ-UHFFFAOYSA-N
XLogP0.49
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890012) is 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)N(CC(N)=O)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is RKGGACJHRGNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-8(2)16(7-11(15)18)14(21)17-6-9-4-3-5-10(9)12(17)13(19)20/h8-10,12H,3-7H2,1-2H3,(H2,15,18)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).