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

C14H23N2O3S+ — CID 67258770

IUPAC(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid
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/p+1/t14-,16?/m1/s1
InChIKeyRTEVELQWPGKIFX-IURRXHLWSA-O
MW299.42 g/mol
LogP2.81
Rot. Bonds1

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

(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid (PubChem CID 67258770) has the molecular formula C14H23N2O3S+ and a molecular weight of 299.42 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid
PubChem CID67258770
Molecular FormulaC14H23N2O3S+
Molecular Weight299.42 g/mol
Exact Mass299.14
IUPAC Name(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid
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/p+1/t14-,16?/m1/s1
InChIKeyRTEVELQWPGKIFX-IURRXHLWSA-O
XLogP2.81
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-(1,3-thiazol-2-yl)cyclohexan-1-ol
CID 59743902
4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
CID 59017437
trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
CID 67430749
ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 123371243
2-methyl-1-(1,3-thiazol-2-yl)cyclopentane-1-carboxylic acid
CID 130948762
1-methyl-3-(1,3-thiazol-2-yl)azetidin-3-ol
CID 67481659
5-hydroxy-5-(1,3-thiazol-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 71262303
methyl 1-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 125113185
1-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 67257074
methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 67431211
trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 67432735
1-(5-tert-butyl-1,3-thiazol-2-yl)-3-[1-(1,3-thiazol-2-yl)cyclopentyl]urea
CID 136528986

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-carboxylic acid?
The IUPAC name of (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid (CID 67258770) is (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid.
What is the SMILES notation for (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid?
The canonical SMILES for (4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid 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-carboxylic acid?
The InChIKey is RTEVELQWPGKIFX-IURRXHLWSA-O. 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/p+1/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-carboxylic acid?
(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid has a molecular weight of 299.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 67258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).