potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide

C14H25BF3KN4O2 — CID 155521870

IUPACpotassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide
SMILESCCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N=C(N)N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H25BF3N4O2.K/c1-4-10(5-2)24-12-7-9(15(16,17)18)6-11(22-14(19)20)13(12)21-8(3)23;/h7,10-13H,4-6H2,1-3H3,(H,21,23)(H4,19,20,22);/q-1;+1/t11-,12+,13+;/m0./s1
InChIKeyXCIXZXXBKMZLEK-LUHWTZLKSA-N
MW388.28 g/mol
LogP-1.57
Rot. Bonds7

About potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide

potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide (PubChem CID 155521870) has the molecular formula C14H25BF3KN4O2 and a molecular weight of 388.28 g/mol. Its IUPAC name is potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide
PubChem CID155521870
Molecular FormulaC14H25BF3KN4O2
Molecular Weight388.28 g/mol
Exact Mass388.17
IUPAC Namepotassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide
SMILESCCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N=C(N)N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H25BF3N4O2.K/c1-4-10(5-2)24-12-7-9(15(16,17)18)6-11(22-14(19)20)13(12)21-8(3)23;/h7,10-13H,4-6H2,1-3H3,(H,21,23)(H4,19,20,22);/q-1;+1/t11-,12+,13+;/m0./s1
InChIKeyXCIXZXXBKMZLEK-LUHWTZLKSA-N
XLogP-1.57
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 87183061
prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 140621089
(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 46241290
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477

Frequently Asked Questions

What is the IUPAC name of potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide?
The IUPAC name of potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide (CID 155521870) is potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide.
What is the SMILES notation for potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide?
The canonical SMILES for potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide is CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N=C(N)N)[C@H]1NC(C)=O.[K+].
What is the InChIKey of potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide?
The InChIKey is XCIXZXXBKMZLEK-LUHWTZLKSA-N. The full InChI is InChI=1S/C14H25BF3N4O2.K/c1-4-10(5-2)24-12-7-9(15(16,17)18)6-11(22-14(19)20)13(12)21-8(3)23;/h7,10-13H,4-6H2,1-3H3,(H,21,23)(H4,19,20,22);/q-1;+1/t11-,12+,13+;/m0./s1.
What are the key properties of potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide?
potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide has a molecular weight of 388.28 g/mol, XLogP of -1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide is sourced from PubChem (CID 155521870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).