(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate

C14H22N2O3S — CID 67258769

IUPAC(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC[C@](O)(c2nccs2)CC1
InChIInChI=1S/C14H22N2O3S/c1-13(2,3)16(12(17)18)8-4-5-14(19,6-9-16)11-15-7-10-20-11/h7,10,19H,4-6,8-9H2,1-3H3/t14-,16?/m1/s1
InChIKeyRTEVELQWPGKIFX-IURRXHLWSA-N
MW298.41 g/mol
LogP1.47
Rot. Bonds1

About (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate

(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate (PubChem CID 67258769) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate
PubChem CID67258769
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC[C@](O)(c2nccs2)CC1
InChIInChI=1S/C14H22N2O3S/c1-13(2,3)16(12(17)18)8-4-5-14(19,6-9-16)11-15-7-10-20-11/h7,10,19H,4-6,8-9H2,1-3H3/t14-,16?/m1/s1
InChIKeyRTEVELQWPGKIFX-IURRXHLWSA-N
XLogP1.47
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate?
The IUPAC name of (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate (CID 67258769) is (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate.
What is the SMILES notation for (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate?
The canonical SMILES for (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCC[C@](O)(c2nccs2)CC1.
What is the InChIKey of (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate?
The InChIKey is RTEVELQWPGKIFX-IURRXHLWSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-13(2,3)16(12(17)18)8-4-5-14(19,6-9-16)11-15-7-10-20-11/h7,10,19H,4-6,8-9H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate?
(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylate is sourced from PubChem (CID 67258769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).