tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium

C17H24NO4+ — CID 86294885

IUPACtert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium
SMILESCc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c2oc(=O)ccc12
InChIInChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/t12-/m1/s1
InChIKeyCIJVBYRUFLGDHY-GFCCVEGCSA-O
MW306.38 g/mol
LogP1.20
Rot. Bonds5

About tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium

tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium (PubChem CID 86294885) has the molecular formula C17H24NO4+ and a molecular weight of 306.38 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium
PubChem CID86294885
Molecular FormulaC17H24NO4+
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nametert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium
SMILESCc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c2oc(=O)ccc12
InChIInChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/t12-/m1/s1
InChIKeyCIJVBYRUFLGDHY-GFCCVEGCSA-O
XLogP1.20
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
CID 24849130
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
CID 7377792
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
CID 2830249
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
CID 4151647
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one
CID 5074604

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium?
The IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium (CID 86294885) is tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium.
What is the SMILES notation for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium?
The canonical SMILES for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium is Cc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c2oc(=O)ccc12.
What is the InChIKey of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium?
The InChIKey is CIJVBYRUFLGDHY-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/p+1/t12-/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium?
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium has a molecular weight of 306.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium is sourced from PubChem (CID 86294885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).