2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid

C12H19N3O4 — CID 102892169

IUPAC2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H19N3O4/c16-9(13-6-10(17)18)5-15-12(19)11-8-3-1-2-7(8)4-14-11/h7-8,11,14H,1-6H2,(H,13,16)(H,15,19)(H,17,18)
InChIKeyJLSIDMHCGJOZFL-UHFFFAOYSA-N
MW269.30 g/mol
LogP-1.31
Rot. Bonds5

About 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid

2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid (PubChem CID 102892169) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid
PubChem CID102892169
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H19N3O4/c16-9(13-6-10(17)18)5-15-12(19)11-8-3-1-2-7(8)4-14-11/h7-8,11,14H,1-6H2,(H,13,16)(H,15,19)(H,17,18)
InChIKeyJLSIDMHCGJOZFL-UHFFFAOYSA-N
XLogP-1.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid with MolForge

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Related Compounds

(3S)-2-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 163554512
(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 168917488
(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194164
(3S,3aS,6aR)-2-[2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169730944
(3S,3aS,6aR)-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170166712
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891945
2-[1,2,3,3a,4,5,6,6a-Octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102893318
2-(1,2,3,3a,4,5,6,6a-Octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 102893346
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895435
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 107479429
N-(2-fluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 130504038
(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166537666

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid (CID 102892169) is 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)C1NCC2CCCC21.
What is the InChIKey of 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is JLSIDMHCGJOZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c16-9(13-6-10(17)18)5-15-12(19)11-8-3-1-2-7(8)4-14-11/h7-8,11,14H,1-6H2,(H,13,16)(H,15,19)(H,17,18).
What are the key properties of 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid?
2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 102892169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).