3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid

C15H29N3O2 — CID 63150742

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H29N3O2/c1-3-7-16-15(2,14(19)20)12-17-8-5-10-18-9-4-6-13(18)11-17/h13,16H,3-12H2,1-2H3,(H,19,20)
InChIKeyDEKAALXPWIPZAE-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.00
Rot. Bonds6

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 63150742) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
PubChem CID63150742
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H29N3O2/c1-3-7-16-15(2,14(19)20)12-17-8-5-10-18-9-4-6-13(18)11-17/h13,16H,3-12H2,1-2H3,(H,19,20)
InChIKeyDEKAALXPWIPZAE-UHFFFAOYSA-N
XLogP1.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid (CID 63150742) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CN1CCCN2CCCC2C1)C(=O)O.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is DEKAALXPWIPZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-3-7-16-15(2,14(19)20)12-17-8-5-10-18-9-4-6-13(18)11-17/h13,16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 283.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 63150742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).