potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide

C9H17BF3KN2 — CID 63704108

IUPACpotassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)CN1CCCN2CCCC2C1.[K+]
InChIInChI=1S/C9H17BF3N2.K/c11-10(12,13)8-14-4-2-6-15-5-1-3-9(15)7-14;/h9H,1-8H2;/q-1;+1
InChIKeyOLXQFSYBDRFCMD-UHFFFAOYSA-N
MW260.15 g/mol
LogP-1.45
Rot. Bonds2

About potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide

potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide (PubChem CID 63704108) has the molecular formula C9H17BF3KN2 and a molecular weight of 260.15 g/mol. Its IUPAC name is potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Namepotassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide
PubChem CID63704108
Molecular FormulaC9H17BF3KN2
Molecular Weight260.15 g/mol
Exact Mass260.11
IUPAC Namepotassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)CN1CCCN2CCCC2C1.[K+]
InChIInChI=1S/C9H17BF3N2.K/c11-10(12,13)8-14-4-2-6-15-5-1-3-9(15)7-14;/h9H,1-8H2;/q-1;+1
InChIKeyOLXQFSYBDRFCMD-UHFFFAOYSA-N
XLogP-1.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

potassium trifluoro-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]boranuide
CID 63703850
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
(3R)-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoropropyl)piperidine
CID 95634847
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 112733964
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
CID 63150721
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
CID 79532956
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939394

Frequently Asked Questions

What is the IUPAC name of potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide?
The IUPAC name of potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide (CID 63704108) is potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide.
What is the SMILES notation for potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide?
The canonical SMILES for potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide is F[B-](F)(F)CN1CCCN2CCCC2C1.[K+].
What is the InChIKey of potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide?
The InChIKey is OLXQFSYBDRFCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BF3N2.K/c11-10(12,13)8-14-4-2-6-15-5-1-3-9(15)7-14;/h9H,1-8H2;/q-1;+1.
What are the key properties of potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide?
potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide has a molecular weight of 260.15 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl(trifluoro)boranuide is sourced from PubChem (CID 63704108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).