4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid

C12H23N3O2 — CID 64694618

IUPAC4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
SMILESNCCC(C(=O)O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O2/c13-5-4-11(12(16)17)15-8-2-7-14-6-1-3-10(14)9-15/h10-11H,1-9,13H2,(H,16,17)
InChIKeyPLHLEYRBFCYWFF-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.04
Rot. Bonds4

About 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid

4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid (PubChem CID 64694618) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
PubChem CID64694618
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
SMILESNCCC(C(=O)O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O2/c13-5-4-11(12(16)17)15-8-2-7-14-6-1-3-10(14)9-15/h10-11H,1-9,13H2,(H,16,17)
InChIKeyPLHLEYRBFCYWFF-UHFFFAOYSA-N
XLogP-0.04
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid with MolForge

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Related Compounds

2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pentanoic acid
CID 63151670
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 63150586
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butanamide
CID 78945283
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanehydrazide
CID 83047814
4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
CID 66431026
4-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)butanoic acid
CID 64692955
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
CID 64705367
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
4-amino-2-(3,4,5-trimethylpiperazin-1-yl)butanoic acid
CID 114540817
[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 80599587

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid?
The IUPAC name of 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid (CID 64694618) is 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid is NCCC(C(=O)O)N1CCCN2CCCC2C1.
What is the InChIKey of 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid?
The InChIKey is PLHLEYRBFCYWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c13-5-4-11(12(16)17)15-8-2-7-14-6-1-3-10(14)9-15/h10-11H,1-9,13H2,(H,16,17).
What are the key properties of 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid?
4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid has a molecular weight of 241.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid is sourced from PubChem (CID 64694618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).