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

C14H25N3O3 — CID 79943683

IUPAC(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)15-14(20)17-7-6-16-5-3-4-11(16)9-17/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1
InChIKeyAMSXCVZZLUGNPJ-PIJUOVFKSA-N
MW283.37 g/mol
LogP0.98
Rot. Bonds4

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

(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid (PubChem CID 79943683) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
PubChem CID79943683
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)15-14(20)17-7-6-16-5-3-4-11(16)9-17/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1
InChIKeyAMSXCVZZLUGNPJ-PIJUOVFKSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 78944969
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
(2S)-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonylamino)-4-hydroxybutanoic acid
CID 107828364
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
CID 79931499
(2R)-4-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]pentanoic acid
CID 79165632
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
CID 63154911
(2S)-2-[(3-ethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61203541
(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61185431
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
(2R)-2-[(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566950
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid (CID 79943683) is (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)N1CCN2CCCC2C1)C(=O)O.
What is the InChIKey of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid?
The InChIKey is AMSXCVZZLUGNPJ-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)15-14(20)17-7-6-16-5-3-4-11(16)9-17/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid?
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid has a molecular weight of 283.37 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 79943683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).