(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

C13H23N3O4 — CID 107828367

IUPAC(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC1CN2CCCC2CN1C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9-7-15-5-2-3-10(15)8-16(9)13(20)14-11(4-6-17)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10?,11-/m1/s1
InChIKeyIFWAJKVESOJAQS-VQXHTEKXSA-N
MW285.34 g/mol
LogP-0.30
Rot. Bonds4

About (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (PubChem CID 107828367) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
PubChem CID107828367
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC1CN2CCCC2CN1C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9-7-15-5-2-3-10(15)8-16(9)13(20)14-11(4-6-17)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10?,11-/m1/s1
InChIKeyIFWAJKVESOJAQS-VQXHTEKXSA-N
XLogP-0.30
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (CID 107828367) is (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is CC1CN2CCCC2CN1C(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The InChIKey is IFWAJKVESOJAQS-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9-7-15-5-2-3-10(15)8-16(9)13(20)14-11(4-6-17)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107828367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).