1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid

C13H21N3O3 — CID 81163132

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)N1CCN2CCCC2C1
InChIInChI=1S/C13H21N3O3/c17-11(18)13(4-2-5-13)14-12(19)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H,14,19)(H,17,18)
InChIKeyPTUDAPMOQMODCV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.48
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 81163132) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID81163132
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)N1CCN2CCCC2C1
InChIInChI=1S/C13H21N3O3/c17-11(18)13(4-2-5-13)14-12(19)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H,14,19)(H,17,18)
InChIKeyPTUDAPMOQMODCV-UHFFFAOYSA-N
XLogP0.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81162430
1-[(4-cyclopentylpiperazine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81155811
2-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonylamino)cyclobutyl]acetic acid
CID 79916518
1-[(3-carbamoylpiperidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81161145
1-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81162733
1-[(3-methylpyrrolidine-1-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 61225245
1-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63615527
1-[(4-aminopiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61403018
1-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 61408559
1-[(3,5-dimethylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61190558
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
CID 80591243
1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 106588000

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid (CID 81163132) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)N1CCN2CCCC2C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is PTUDAPMOQMODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c17-11(18)13(4-2-5-13)14-12(19)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H,14,19)(H,17,18).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).