N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

C11H16ClN3O3 — CID 103197422

IUPACN-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H16ClN3O3/c12-4-3-9(16)14-11(18)15-5-1-2-7-8(15)6-13-10(7)17/h7-8H,1-6H2,(H,13,17)(H,14,16,18)
InChIKeyGMTAOVIFOVOSGG-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.06
Rot. Bonds2

About N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 103197422) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID103197422
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC NameN-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H16ClN3O3/c12-4-3-9(16)14-11(18)15-5-1-2-7-8(15)6-13-10(7)17/h7-8H,1-6H2,(H,13,17)(H,14,16,18)
InChIKeyGMTAOVIFOVOSGG-UHFFFAOYSA-N
XLogP0.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
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
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
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
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
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
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (CID 103197422) is N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is O=C(CCCl)NC(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is GMTAOVIFOVOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c12-4-3-9(16)14-11(18)15-5-1-2-7-8(15)6-13-10(7)17/h7-8H,1-6H2,(H,13,17)(H,14,16,18).
What are the key properties of N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 273.72 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 103197422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).