1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C14H23N3O4 — CID 63155089

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H23N3O4/c18-11-7-12(13(19)20)17(9-11)14(21)16-6-2-5-15-4-1-3-10(15)8-16/h10-12,18H,1-9H2,(H,19,20)
InChIKeyKGYBVVLGKHPDHB-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.20
Rot. Bonds1

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63155089) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63155089
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H23N3O4/c18-11-7-12(13(19)20)17(9-11)14(21)16-6-2-5-15-4-1-3-10(15)8-16/h10-12,18H,1-9H2,(H,19,20)
InChIKeyKGYBVVLGKHPDHB-UHFFFAOYSA-N
XLogP-0.20
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79943919
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
1-(4-cyclopropylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61442844
(2R,4R)-1-(3-carbamoylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999597
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
CID 63155393
(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 82856156
(2S,4R)-1-(3,4-dimethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843405
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423278

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 63155089) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KGYBVVLGKHPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-11-7-12(13(19)20)17(9-11)14(21)16-6-2-5-15-4-1-3-10(15)8-16/h10-12,18H,1-9H2,(H,19,20).
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).