2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid

C13H23N3O4 — CID 63154911

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H23N3O4/c17-8-4-11(12(18)19)14-13(20)16-7-2-6-15-5-1-3-10(15)9-16/h10-11,17H,1-9H2,(H,14,20)(H,18,19)
InChIKeyVSMLYUYBIZBENA-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.30
Rot. Bonds4

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 63154911) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
PubChem CID63154911
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H23N3O4/c17-8-4-11(12(18)19)14-13(20)16-7-2-6-15-5-1-3-10(15)9-16/h10-11,17H,1-9H2,(H,14,20)(H,18,19)
InChIKeyVSMLYUYBIZBENA-UHFFFAOYSA-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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Related Compounds

(2S)-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonylamino)-4-hydroxybutanoic acid
CID 107828364
4-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61439608
(2R)-4-hydroxy-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107826333
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 61442848
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
(2R)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107825829
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683
(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
(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 114005640
(2R)-4-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107828179
(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 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid (CID 63154911) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid is O=C(O)C(CCO)NC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is VSMLYUYBIZBENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c17-8-4-11(12(18)19)14-13(20)16-7-2-6-15-5-1-3-10(15)9-16/h10-11,17H,1-9H2,(H,14,20)(H,18,19).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic 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 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 63154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).