2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid

C14H21N3O4 — CID 103197284

IUPAC2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCCC3C(=O)NCC32)CCC1
InChIInChI=1S/C14H21N3O4/c18-11(19)7-14(4-2-5-14)16-13(21)17-6-1-3-9-10(17)8-15-12(9)20/h9-10H,1-8H2,(H,15,20)(H,16,21)(H,18,19)
InChIKeyOUTHZMGVKBMLKC-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.30
Rot. Bonds3

About 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid

2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 103197284) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID103197284
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCCC3C(=O)NCC32)CCC1
InChIInChI=1S/C14H21N3O4/c18-11(19)7-14(4-2-5-14)16-13(21)17-6-1-3-9-10(17)8-15-12(9)20/h9-10H,1-8H2,(H,15,20)(H,16,21)(H,18,19)
InChIKeyOUTHZMGVKBMLKC-UHFFFAOYSA-N
XLogP0.30
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid with MolForge

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Related Compounds

1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103197357
3-methyl-3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197268
2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 103197401
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
CID 103197292
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid
CID 79842474
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103197422
2-[1-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 79851933
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078
2-[1-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 79846736
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid (CID 103197284) is 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)N2CCCC3C(=O)NCC32)CCC1.
What is the InChIKey of 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is OUTHZMGVKBMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-11(19)7-14(4-2-5-14)16-13(21)17-6-1-3-9-10(17)8-15-12(9)20/h9-10H,1-8H2,(H,15,20)(H,16,21)(H,18,19).
What are the key properties of 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid?
2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 103197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).